3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C31H32N4O4 — CID 154641056

IUPAC3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc12
InChIInChI=1S/C31H32N4O4/c1-4-22-23-17-20(9-11-24(23)32-29(22)19-10-12-27(38-2)28(18-19)39-3)30(36)34-15-13-21(14-16-34)35-26-8-6-5-7-25(26)33-31(35)37/h5-12,17-18,21,32H,4,13-16H2,1-3H3,(H,33,37)
InChIKeyRTCQSTGMNQBZGO-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.53
Rot. Bonds6

About 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 154641056) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID154641056
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc12
InChIInChI=1S/C31H32N4O4/c1-4-22-23-17-20(9-11-24(23)32-29(22)19-10-12-27(38-2)28(18-19)39-3)30(36)34-15-13-21(14-16-34)35-26-8-6-5-7-25(26)33-31(35)37/h5-12,17-18,21,32H,4,13-16H2,1-3H3,(H,33,37)
InChIKeyRTCQSTGMNQBZGO-UHFFFAOYSA-N
XLogP5.53
TPSA92.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 154641056) is 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc12.
What is the InChIKey of 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is RTCQSTGMNQBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-4-22-23-17-20(9-11-24(23)32-29(22)19-10-12-27(38-2)28(18-19)39-3)30(36)34-15-13-21(14-16-34)35-26-8-6-5-7-25(26)33-31(35)37/h5-12,17-18,21,32H,4,13-16H2,1-3H3,(H,33,37).
What are the key properties of 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 524.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 154641056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).