1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide

C25H27N5O3 — CID 110160490

IUPAC1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
SMILESCc1cc2nc(CCC(=O)N3C[C@@H](O)[C@H](n4ccc5cc(C(N)=O)ccc54)C3)[nH]c2cc1C
InChIInChI=1S/C25H27N5O3/c1-14-9-18-19(10-15(14)2)28-23(27-18)5-6-24(32)29-12-21(22(31)13-29)30-8-7-16-11-17(25(26)33)3-4-20(16)30/h3-4,7-11,21-22,31H,5-6,12-13H2,1-2H3,(H2,26,33)(H,27,28)/t21-,22-/m1/s1
InChIKeyMXZQLCZGPKMBSO-FGZHOGPDSA-N
MW445.52 g/mol
LogP2.61
Rot. Bonds5

About 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide

1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide (PubChem CID 110160490) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
PubChem CID110160490
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
SMILESCc1cc2nc(CCC(=O)N3C[C@@H](O)[C@H](n4ccc5cc(C(N)=O)ccc54)C3)[nH]c2cc1C
InChIInChI=1S/C25H27N5O3/c1-14-9-18-19(10-15(14)2)28-23(27-18)5-6-24(32)29-12-21(22(31)13-29)30-8-7-16-11-17(25(26)33)3-4-20(16)30/h3-4,7-11,21-22,31H,5-6,12-13H2,1-2H3,(H2,26,33)(H,27,28)/t21-,22-/m1/s1
InChIKeyMXZQLCZGPKMBSO-FGZHOGPDSA-N
XLogP2.61
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-[(3R,4R)-4-hydroxy-1-[(1-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]indole-5-carboxamide
CID 133065296
8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 70728950
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72897161
1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
CID 156611213
1-[(3R,4R)-1-[3-(2-amino-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 110160389
7-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160540
1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
CID 110160480
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
The IUPAC name of 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide (CID 110160490) is 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
The canonical SMILES for 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide is Cc1cc2nc(CCC(=O)N3C[C@@H](O)[C@H](n4ccc5cc(C(N)=O)ccc54)C3)[nH]c2cc1C.
What is the InChIKey of 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
The InChIKey is MXZQLCZGPKMBSO-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-14-9-18-19(10-15(14)2)28-23(27-18)5-6-24(32)29-12-21(22(31)13-29)30-8-7-16-11-17(25(26)33)3-4-20(16)30/h3-4,7-11,21-22,31H,5-6,12-13H2,1-2H3,(H2,26,33)(H,27,28)/t21-,22-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide is sourced from PubChem (CID 110160490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).