2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate

C30H29ClN4O2 — CID 143509770

IUPAC2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
SMILESC[C@@H](OC=O)C1CC1.N#Cc1c(-c2ccc(N)cc2)n(C2CCC2)c2cc(-c3cccc(Cl)n3)ccc12
InChIInChI=1S/C24H19ClN4.C6H10O2/c25-23-6-2-5-21(28-23)16-9-12-19-20(14-26)24(15-7-10-17(27)11-8-15)29(22(19)13-16)18-3-1-4-18;1-5(8-4-7)6-2-3-6/h2,5-13,18H,1,3-4,27H2;4-6H,2-3H2,1H3/t;5-/m.1/s1
InChIKeyOPOINODCUKKSKX-QDXATWJZSA-N
MW513.04 g/mol
LogP7.16
Rot. Bonds6

About 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate

2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate (PubChem CID 143509770) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
PubChem CID143509770
Molecular FormulaC30H29ClN4O2
Molecular Weight513.04 g/mol
Exact Mass512.20
IUPAC Name2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
SMILESC[C@@H](OC=O)C1CC1.N#Cc1c(-c2ccc(N)cc2)n(C2CCC2)c2cc(-c3cccc(Cl)n3)ccc12
InChIInChI=1S/C24H19ClN4.C6H10O2/c25-23-6-2-5-21(28-23)16-9-12-19-20(14-26)24(15-7-10-17(27)11-8-15)29(22(19)13-16)18-3-1-4-18;1-5(8-4-7)6-2-3-6/h2,5-13,18H,1,3-4,27H2;4-6H,2-3H2,1H3/t;5-/m.1/s1
InChIKeyOPOINODCUKKSKX-QDXATWJZSA-N
XLogP7.16
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-(methylamino)phenyl]-1-cyclobutyl-6-pyridin-2-ylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
CID 143511635
1-cyclobutyl-6-(2-dimethylphosphanyloxyethoxy)-2-[4-(methylamino)phenyl]indole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate
CID 143509716
2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate
CID 143510951
2-(4-aminophenyl)-1-cyclopropyl-6-hydroxyindole-3-carbonitrile
CID 59425735
N-[4-(3-cyano-1-cyclobutyl-6-pyridin-2-ylindol-2-yl)phenyl]-2-methylbutane-1-sulfonamide
CID 143511421
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclopropyl-6-hydroxyindol-2-yl)phenyl]carbamate
CID 59430464
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425813
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate
CID 59425627
1-cyclobutyl-2-(4-hydroxyphenyl)-6-(2,2,2-trifluoroethoxy)indole-3-carbonitrile;1-cyclopropylethanamine;formaldehyde
CID 143511042
1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1,3-oxazol-2-yloxy)indol-2-yl]phenyl]carbamate
CID 59425144
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-pyrrol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 70798049
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
CID 140505142

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
The IUPAC name of 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate (CID 143509770) is 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate.
What is the SMILES notation for 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
The canonical SMILES for 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate is C[C@@H](OC=O)C1CC1.N#Cc1c(-c2ccc(N)cc2)n(C2CCC2)c2cc(-c3cccc(Cl)n3)ccc12.
What is the InChIKey of 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
The InChIKey is OPOINODCUKKSKX-QDXATWJZSA-N. The full InChI is InChI=1S/C24H19ClN4.C6H10O2/c25-23-6-2-5-21(28-23)16-9-12-19-20(14-26)24(15-7-10-17(27)11-8-15)29(22(19)13-16)18-3-1-4-18;1-5(8-4-7)6-2-3-6/h2,5-13,18H,1,3-4,27H2;4-6H,2-3H2,1H3/t;5-/m.1/s1.
What are the key properties of 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate?
2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate has a molecular weight of 513.04 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-(6-chloro-2-pyridinyl)-1-cyclobutylindole-3-carbonitrile;[(1R)-1-cyclopropylethyl] formate is sourced from PubChem (CID 143509770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).