1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide

C25H27N5O3 — CID 110162835

IUPAC1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide
SMILESCC(C)c1nc2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1
InChIInChI=1S/C25H27N5O3/c1-15(2)25-27-18-5-3-4-6-20(18)30(25)14-23(32)28-12-21(22(31)13-28)29-10-9-16-11-17(24(26)33)7-8-19(16)29/h3-11,15,21-22,31H,12-14H2,1-2H3,(H2,26,33)/t21-,22-/m1/s1
InChIKeyCFZOZYWNQRTOTP-FGZHOGPDSA-N
MW445.52 g/mol
LogP2.66
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide

1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide (PubChem CID 110162835) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide
PubChem CID110162835
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide
SMILESCC(C)c1nc2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1
InChIInChI=1S/C25H27N5O3/c1-15(2)25-27-18-5-3-4-6-20(18)30(25)14-23(32)28-12-21(22(31)13-28)29-10-9-16-11-17(24(26)33)7-8-19(16)29/h3-11,15,21-22,31H,12-14H2,1-2H3,(H2,26,33)/t21-,22-/m1/s1
InChIKeyCFZOZYWNQRTOTP-FGZHOGPDSA-N
XLogP2.66
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]pyrrolidin-3-yl]indole-5-carboxamide
CID 110162831
1-[(3R,4R)-4-hydroxy-1-[2-[(1-methylbenzimidazol-2-yl)methoxy]acetyl]pyrrolidin-3-yl]indole-5-carboxamide
CID 110160489
1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 118790261
1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
CID 110160490
1-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 16996586
1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
CID 110160495
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 155900852
3-(2-propan-2-ylbenzimidazol-1-yl)propanamide
CID 3627686
N-phenyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028613
N-ethyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028648
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
(3S,4S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951229

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide (CID 110162835) is 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide is CC(C)c1nc2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide?
The InChIKey is CFZOZYWNQRTOTP-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15(2)25-27-18-5-3-4-6-20(18)30(25)14-23(32)28-12-21(22(31)13-28)29-10-9-16-11-17(24(26)33)7-8-19(16)29/h3-11,15,21-22,31H,12-14H2,1-2H3,(H2,26,33)/t21-,22-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide?
1-[(3R,4R)-4-hydroxy-1-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.66, 5 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-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]pyrrolidin-3-yl]indole-5-carboxamide is sourced from PubChem (CID 110162835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).