[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C28H31N5O4 — CID 122703116

IUPAC[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C28H31N5O4/c1-31-25-21(30-26(31)23-13-18-6-3-4-8-22(18)33(23)15-17-9-10-17)12-19(14-24(25)37-2)27(34)32-11-5-7-20(16-32)29-28(35)36/h3-4,6,8,12-14,17,20,29H,5,7,9-11,15-16H2,1-2H3,(H,35,36)
InChIKeyBZHXJXDVPBIOTM-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.49
Rot. Bonds6

About [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 122703116) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
PubChem CID122703116
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C28H31N5O4/c1-31-25-21(30-26(31)23-13-18-6-3-4-8-22(18)33(23)15-17-9-10-17)12-19(14-24(25)37-2)27(34)32-11-5-7-20(16-32)29-28(35)36/h3-4,6,8,12-14,17,20,29H,5,7,9-11,15-16H2,1-2H3,(H,35,36)
InChIKeyBZHXJXDVPBIOTM-UHFFFAOYSA-N
XLogP4.49
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703171
2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
[(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 155433399
N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide
CID 174029967
[1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703087
tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178622
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[1-[2-(6-ethyl-2-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 155433390
tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 175100060
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(3-methoxypropyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122703123

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 122703116) is [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is COc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12.
What is the InChIKey of [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is BZHXJXDVPBIOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-31-25-21(30-26(31)23-13-18-6-3-4-8-22(18)33(23)15-17-9-10-17)12-19(14-24(25)37-2)27(34)32-11-5-7-20(16-32)29-28(35)36/h3-4,6,8,12-14,17,20,29H,5,7,9-11,15-16H2,1-2H3,(H,35,36).
What are the key properties of [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 501.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 122703116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).