[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid

C26H29N5O4 — CID 135355644

IUPAC[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC(OC)C(NC(=O)O)C4)ccc3n2C)cc2ccccc21
InChIInChI=1S/C26H29N5O4/c1-4-31-20-8-6-5-7-16(20)14-22(31)24-27-18-13-17(9-10-21(18)29(24)2)25(32)30-12-11-23(35-3)19(15-30)28-26(33)34/h5-10,13-14,19,23,28H,4,11-12,15H2,1-3H3,(H,33,34)
InChIKeyVFYAYOLYJFYINI-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.71
Rot. Bonds5

About [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid

[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid (PubChem CID 135355644) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
PubChem CID135355644
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC(OC)C(NC(=O)O)C4)ccc3n2C)cc2ccccc21
InChIInChI=1S/C26H29N5O4/c1-4-31-20-8-6-5-7-16(20)14-22(31)24-27-18-13-17(9-10-21(18)29(24)2)25(32)30-12-11-23(35-3)19(15-30)28-26(33)34/h5-10,13-14,19,23,28H,4,11-12,15H2,1-3H3,(H,33,34)
InChIKeyVFYAYOLYJFYINI-UHFFFAOYSA-N
XLogP3.71
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-amino-4-ethoxypiperidin-1-yl)-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703052
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
CID 142741788
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075
[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703090
[(5R)-3-amino-5-methoxypiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 145189517
[(3R)-1-[2-(1-ethyl-6-methoxyindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703113
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate
CID 175100624
N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-5-hydroxypiperidin-3-yl]-2,2,2-trifluoroacetamide
CID 122703078
[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122702958
[(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703069
[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355666
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129230076

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid?
The IUPAC name of [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid (CID 135355644) is [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid is CCn1c(-c2nc3cc(C(=O)N4CCC(OC)C(NC(=O)O)C4)ccc3n2C)cc2ccccc21.
What is the InChIKey of [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid?
The InChIKey is VFYAYOLYJFYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-31-20-8-6-5-7-16(20)14-22(31)24-27-18-13-17(9-10-21(18)29(24)2)25(32)30-12-11-23(35-3)19(15-30)28-26(33)34/h5-10,13-14,19,23,28H,4,11-12,15H2,1-3H3,(H,33,34).
What are the key properties of [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid?
[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid has a molecular weight of 475.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid is sourced from PubChem (CID 135355644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).