methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate

C44H42Cl3N7O4 — CID 78016131

IUPACmethyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C44H42Cl3N7O4/c1-26(32-13-11-29(45)23-34(32)47)54-25-48-39(27-8-4-3-5-9-27)41(54)38-33-14-12-30(46)24-35(33)50-40(38)42(55)51-36-22-28(43(56)58-2)10-15-37(36)52-20-16-31(17-21-52)49-44(57)53-18-6-7-19-53/h3-5,8-15,22-26,31,50H,6-7,16-21H2,1-2H3,(H,49,57)(H,51,55)
InChIKeyJOKMWEJFVYJTJU-UHFFFAOYSA-N
MW839.22 g/mol
LogP10.08
Rot. Bonds9

About methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate

methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate (PubChem CID 78016131) has the molecular formula C44H42Cl3N7O4 and a molecular weight of 839.22 g/mol. Its IUPAC name is methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate
PubChem CID78016131
Molecular FormulaC44H42Cl3N7O4
Molecular Weight839.22 g/mol
Exact Mass837.24
IUPAC Namemethyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C44H42Cl3N7O4/c1-26(32-13-11-29(45)23-34(32)47)54-25-48-39(27-8-4-3-5-9-27)41(54)38-33-14-12-30(46)24-35(33)50-40(38)42(55)51-36-22-28(43(56)58-2)10-15-37(36)52-20-16-31(17-21-52)49-44(57)53-18-6-7-19-53/h3-5,8-15,22-26,31,50H,6-7,16-21H2,1-2H3,(H,49,57)(H,51,55)
InChIKeyJOKMWEJFVYJTJU-UHFFFAOYSA-N
XLogP10.08
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.22
LogP ≤ 510.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate 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

methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 78016206
N-[1-[2-[amino-[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-methoxyphenyl]piperidin-4-yl]pyrrolidine-1-carboxamide
CID 71155450
6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide
CID 71155238
tert-butyl N-[1-[2-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-cyanophenyl]piperidin-4-yl]carbamate
CID 71145066
6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-(5-methoxy-2-piperazin-1-ylphenyl)-1H-indole-2-carboxamide
CID 71155292
6-chloro-N-(5-cyano-2-piperazin-1-ylphenyl)-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
CID 71476705
6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide
CID 71476992
6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxo-1,3-diazepan-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
CID 71155224
6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
CID 71155721
methyl 3-[amino-[(7S)-10-chloro-7-(2,4-dichlorophenyl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate
CID 71155437
N-[2-(4-acetamidopiperidin-1-yl)-3-pyridinyl]-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
CID 71155775
6-chloro-N-[(1S)-2-(4-cyclohexylpiperazin-1-yl)cyclohexyl]-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
CID 71155592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate (CID 78016131) is methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(NC(=O)N3CCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
The InChIKey is JOKMWEJFVYJTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42Cl3N7O4/c1-26(32-13-11-29(45)23-34(32)47)54-25-48-39(27-8-4-3-5-9-27)41(54)38-33-14-12-30(46)24-35(33)50-40(38)42(55)51-36-22-28(43(56)58-2)10-15-37(36)52-20-16-31(17-21-52)49-44(57)53-18-6-7-19-53/h3-5,8-15,22-26,31,50H,6-7,16-21H2,1-2H3,(H,49,57)(H,51,55).
What are the key properties of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate?
methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate has a molecular weight of 839.22 g/mol, XLogP of 10.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]benzoate is sourced from PubChem (CID 78016131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).