1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide

C25H27N5O3 — CID 110162831

IUPAC1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide
SMILESCc1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1
InChIInChI=1S/C25H27N5O3/c1-16-27-19-5-2-3-6-21(19)29(16)11-4-7-24(32)28-14-22(23(31)15-28)30-12-10-17-13-18(25(26)33)8-9-20(17)30/h2-3,5-6,8-10,12-13,22-23,31H,4,7,11,14-15H2,1H3,(H2,26,33)/t22-,23-/m1/s1
InChIKeyYERPDKLKZILMLS-DHIUTWEWSA-N
MW445.52 g/mol
LogP2.62
Rot. Bonds6

About 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide

1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide (PubChem CID 110162831) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide
PubChem CID110162831
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide
SMILESCc1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1
InChIInChI=1S/C25H27N5O3/c1-16-27-19-5-2-3-6-21(19)29(16)11-4-7-24(32)28-14-22(23(31)15-28)30-12-10-17-13-18(25(26)33)8-9-20(17)30/h2-3,5-6,8-10,12-13,22-23,31H,4,7,11,14-15H2,1H3,(H2,26,33)/t22-,23-/m1/s1
InChIKeyYERPDKLKZILMLS-DHIUTWEWSA-N
XLogP2.62
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide
CID 110162835
1-[(3R,4R)-4-hydroxy-1-[2-[(1-methylbenzimidazol-2-yl)methoxy]acetyl]pyrrolidin-3-yl]indole-5-carboxamide
CID 110160489
1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
CID 110160490
1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
CID 110160495
1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
CID 110163136
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 155900852
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
CID 110163214
N'-hydroxy-5-(2-methylbenzimidazol-1-yl)pentanimidamide
CID 54965968
1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163601
(3S,4S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951229
(3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide
CID 94512727

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide (CID 110162831) is 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide is Cc1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide?
The InChIKey is YERPDKLKZILMLS-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-27-19-5-2-3-6-21(19)29(16)11-4-7-24(32)28-14-22(23(31)15-28)30-12-10-17-13-18(25(26)33)8-9-20(17)30/h2-3,5-6,8-10,12-13,22-23,31H,4,7,11,14-15H2,1H3,(H2,26,33)/t22-,23-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide?
1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide is sourced from PubChem (CID 110162831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).