1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole

C22H21ClN4O — CID 24776354

IUPAC(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCC1=NC2=CC=CC=C2N1[C@@H]3CCN(C3)C(=O)C4=CC5=C(N4)C=CC(=C5)Cl
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
MW392.90 g/mol
LogP4.60
Rot. Bonds3

About 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole

1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole (PubChem CID 24776354) has the molecular formula C22H21ClN4O and a molecular weight of 392.90 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 Name1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole
PubChem CID24776354
Molecular FormulaC22H21ClN4O
Molecular Weight392.90 g/mol
Exact Mass392.14
IUPAC Name(5-chloro-1H-indol-2-yl)-[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCC1=NC2=CC=CC=C2N1[C@@H]3CCN(C3)C(=O)C4=CC5=C(N4)C=CC(=C5)Cl
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
XLogP4.60
TPSA53.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity589

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole?
The IUPAC name of 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole (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 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole?
The canonical SMILES for 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole is CCC1=NC2=CC=CC=C2N1[C@@H]3CCN(C3)C(=O)C4=CC5=C(N4)C=CC(=C5)Cl.
What is the InChIKey of 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole?
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 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole?
1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole has a molecular weight of 392.90 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(5-chloro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-2-ethyl-1H-1,3-benzodiazole is sourced from PubChem (CID 24776354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).