(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone

C22H21ClN4O — CID 24776354

IUPAC(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C22H21ClN4O/c1-2-21-25-18-5-3-4-6-20(18)27(21)16-9-10-26(13-16)22(28)19-12-14-11-15(23)7-8-17(14)24-19/h3-8,11-12,16,24H,2,9-10,13H2,1H3/t16-/m1/s1
InChIKeyLKDVANPDDHJKRI-MRXNPFEDSA-N
MW392.89 g/mol
LogP4.82
Rot. Bonds3

About (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 24776354) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID24776354
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C22H21ClN4O/c1-2-21-25-18-5-3-4-6-20(18)27(21)16-9-10-26(13-16)22(28)19-12-14-11-15(23)7-8-17(14)24-19/h3-8,11-12,16,24H,2,9-10,13H2,1H3/t16-/m1/s1
InChIKeyLKDVANPDDHJKRI-MRXNPFEDSA-N
XLogP4.82
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-1-[(5-bromo-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole
CID 24776355
2-ethyl-1-[(3R)-1-[(5-ethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776357
N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
CID 24969086
2-ethyl-1-[(3R)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776353
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-chlorophenyl)methanone
CID 1430052
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclopentyl)-1H-indole-6-carboxamide
CID 11168063
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11477894
1h-Indole-2-carboxamide,5-chloro-n-[5-(1h-imidazol-1-yl)pentyl]-
CID 13752979
1h-Indole-2-carboxamide,5-chloro-n-[8-(1h-imidazol-1-yl)octyl]-
CID 13752980
1h-Indole-2-carboxamide,5-chloro-n-[3-(1h-imidazol-1-yl)butyl]-
CID 13752983
6-Chloro-2-(4-pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-carboxamide
CID 16665847
1-[(3-chlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44133329

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone (CID 24776354) is (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone is CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LKDVANPDDHJKRI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-2-21-25-18-5-3-4-6-20(18)27(21)16-9-10-26(13-16)22(28)19-12-14-11-15(23)7-8-17(14)24-19/h3-8,11-12,16,24H,2,9-10,13H2,1H3/t16-/m1/s1.
What are the key properties of (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 392.89 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24776354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).