2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene

C96H97Cl3I2N14O11 — CID 158591357

IUPAC2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene
SMILESC[C@@H](O)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(I)cc1)C1CC1.ClCCl.Clc1ncccn1.N#Cc1cn(C2CCC2)c2cc(O)ccc12.O=C=Nc1ccc(I)cc1
InChIInChI=1S/C29H27N5O3.C25H25N3O3.C13H12N2O.C12H14INO2.C7H4INO.C5H10O.C4H3ClN2.CH2Cl2/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22;1-15(16-5-6-16)31-25(30)27-18-9-7-17(8-10-18)24-22(14-26)21-12-11-20(29)13-23(21)28(24)19-3-2-4-19;14-7-9-8-15(10-2-1-3-10)13-6-11(16)4-5-12(9)13;1-8(9-2-3-9)16-12(15)14-11-6-4-10(13)5-7-11;8-6-1-3-7(4-2-6)9-5-10;1-4(6)5-2-3-5;5-4-6-2-1-3-7-4;2-1-3/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35);7-13,15-16,19,29H,2-6H2,1H3,(H,27,30);4-6,8,10,16H,1-3H2;4-9H,2-3H2,1H3,(H,14,15);1-4H;4-6H,2-3H2,1H3;1-3H;1H2/t18-;15-;;8-;;4-;;/m11.1.1../s1
InChIKeyHUMDNQWCOZTREK-DLZNVJTOSA-N
MW1983.09 g/mol
LogP24.96
Rot. Bonds18

About 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene

2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene (PubChem CID 158591357) has the molecular formula C96H97Cl3I2N14O11 and a molecular weight of 1983.09 g/mol. Its IUPAC name is 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene
PubChem CID158591357
Molecular FormulaC96H97Cl3I2N14O11
Molecular Weight1983.09 g/mol
Exact Mass1980.46
IUPAC Name2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene
SMILESC[C@@H](O)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(I)cc1)C1CC1.ClCCl.Clc1ncccn1.N#Cc1cn(C2CCC2)c2cc(O)ccc12.O=C=Nc1ccc(I)cc1
InChIInChI=1S/C29H27N5O3.C25H25N3O3.C13H12N2O.C12H14INO2.C7H4INO.C5H10O.C4H3ClN2.CH2Cl2/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22;1-15(16-5-6-16)31-25(30)27-18-9-7-17(8-10-18)24-22(14-26)21-12-11-20(29)13-23(21)28(24)19-3-2-4-19;14-7-9-8-15(10-2-1-3-10)13-6-11(16)4-5-12(9)13;1-8(9-2-3-9)16-12(15)14-11-6-4-10(13)5-7-11;8-6-1-3-7(4-2-6)9-5-10;1-4(6)5-2-3-5;5-4-6-2-1-3-7-4;2-1-3/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35);7-13,15-16,19,29H,2-6H2,1H3,(H,27,30);4-6,8,10,16H,1-3H2;4-9H,2-3H2,1H3,(H,14,15);1-4H;4-6H,2-3H2,1H3;1-3H;1H2/t18-;15-;;8-;;4-;;/m11.1.1../s1
InChIKeyHUMDNQWCOZTREK-DLZNVJTOSA-N
XLogP24.96
TPSA352.06 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.09
LogP ≤ 524.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157204313
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(2,2,2-trifluoroethoxy)indol-2-yl]phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[2-chloro-4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;propan-2-yl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)-2-fluorophenyl]carbamate
CID 159525800
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxy-indol-2-yl)phenyl]carbamate
CID 16654990
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxy-indol-2-yl)phenyl]carbamate
CID 25052174
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxy-indol-2-yl]phenyl]carbamate
CID 49773025
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(5-ethylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
CID 59425370
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methoxypyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
CID 59425517
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
CID 59425831
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclopropyl-6-(4-methylpyrimidin-2-yl)oxyindol-2-yl]phenyl]carbamate
CID 59606454
1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
CID 66984358
1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
CID 66984651
1-[4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]-3-propan-2-ylurea;N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]-1-cyclobutylmethanesulfonamide;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]-2-methylphenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate
CID 157395645

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene?
The IUPAC name of 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene (CID 158591357) is 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene.
What is the SMILES notation for 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene?
The canonical SMILES for 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene is C[C@@H](O)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(I)cc1)C1CC1.ClCCl.Clc1ncccn1.N#Cc1cn(C2CCC2)c2cc(O)ccc12.O=C=Nc1ccc(I)cc1.
What is the InChIKey of 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene?
The InChIKey is HUMDNQWCOZTREK-DLZNVJTOSA-N. The full InChI is InChI=1S/C29H27N5O3.C25H25N3O3.C13H12N2O.C12H14INO2.C7H4INO.C5H10O.C4H3ClN2.CH2Cl2/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22;1-15(16-5-6-16)31-25(30)27-18-9-7-17(8-10-18)24-22(14-26)21-12-11-20(29)13-23(21)28(24)19-3-2-4-19;14-7-9-8-15(10-2-1-3-10)13-6-11(16)4-5-12(9)13;1-8(9-2-3-9)16-12(15)14-11-6-4-10(13)5-7-11;8-6-1-3-7(4-2-6)9-5-10;1-4(6)5-2-3-5;5-4-6-2-1-3-7-4;2-1-3/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35);7-13,15-16,19,29H,2-6H2,1H3,(H,27,30);4-6,8,10,16H,1-3H2;4-9H,2-3H2,1H3,(H,14,15);1-4H;4-6H,2-3H2,1H3;1-3H;1H2/t18-;15-;;8-;;4-;;/m11.1.1../s1.
What are the key properties of 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene?
2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene has a molecular weight of 1983.09 g/mol, XLogP of 24.96, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine;1-cyclobutyl-6-hydroxyindole-3-carbonitrile;(1R)-1-cyclopropylethanol;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-(4-iodophenyl)carbamate;dichloromethane;1-iodo-4-isocyanatobenzene is sourced from PubChem (CID 158591357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).