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

C24H24ClN5O3 — CID 110160495

IUPAC1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
SMILESNC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)CCCc3nc4ccc(Cl)cc4[nH]3)C[C@H]2O)c1
InChIInChI=1S/C24H24ClN5O3/c25-16-5-6-17-18(11-16)28-22(27-17)2-1-3-23(32)29-12-20(21(31)13-29)30-9-8-14-10-15(24(26)33)4-7-19(14)30/h4-11,20-21,31H,1-3,12-13H2,(H2,26,33)(H,27,28)/t20-,21-/m1/s1
InChIKeyFZAPQHMFVLCJBH-NHCUHLMSSA-N
MW465.94 g/mol
LogP3.04
Rot. Bonds6

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

1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide (PubChem CID 110160495) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
PubChem CID110160495
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide
SMILESNC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)CCCc3nc4ccc(Cl)cc4[nH]3)C[C@H]2O)c1
InChIInChI=1S/C24H24ClN5O3/c25-16-5-6-17-18(11-16)28-22(27-17)2-1-3-23(32)29-12-20(21(31)13-29)30-9-8-14-10-15(24(26)33)4-7-19(14)30/h4-11,20-21,31H,1-3,12-13H2,(H2,26,33)(H,27,28)/t20-,21-/m1/s1
InChIKeyFZAPQHMFVLCJBH-NHCUHLMSSA-N
XLogP3.04
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
The IUPAC name of 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide (CID 110160495) is 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
The canonical SMILES for 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide is NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)CCCc3nc4ccc(Cl)cc4[nH]3)C[C@H]2O)c1.
What is the InChIKey of 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
The InChIKey is FZAPQHMFVLCJBH-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c25-16-5-6-17-18(11-16)28-22(27-17)2-1-3-23(32)29-12-20(21(31)13-29)30-9-8-14-10-15(24(26)33)4-7-19(14)30/h4-11,20-21,31H,1-3,12-13H2,(H2,26,33)(H,27,28)/t20-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide?
1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[4-(6-chloro-1H-benzimidazol-2-yl)butanoyl]-4-hydroxypyrrolidin-3-yl]indole-5-carboxamide is sourced from PubChem (CID 110160495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).