3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid

C30H37N3O6 — CID 67669195

IUPAC3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid
SMILESCNC(=O)c1cc2ccccc2n1C(C)(C(=O)O)C(=O)N(CC1CCCCC1)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C30H37N3O6/c1-19-15-24(38-4)26(25(16-19)39-5)32(18-20-11-7-6-8-12-20)28(35)30(2,29(36)37)33-22-14-10-9-13-21(22)17-23(33)27(34)31-3/h9-10,13-17,20H,6-8,11-12,18H2,1-5H3,(H,31,34)(H,36,37)
InChIKeyPQANQKNJKXYVQA-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.74
Rot. Bonds9

About 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid

3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid (PubChem CID 67669195) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid
PubChem CID67669195
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid
SMILESCNC(=O)c1cc2ccccc2n1C(C)(C(=O)O)C(=O)N(CC1CCCCC1)c1c(OC)cc(C)cc1OC
InChIInChI=1S/C30H37N3O6/c1-19-15-24(38-4)26(25(16-19)39-5)32(18-20-11-7-6-8-12-20)28(35)30(2,29(36)37)33-22-14-10-9-13-21(22)17-23(33)27(34)31-3/h9-10,13-17,20H,6-8,11-12,18H2,1-5H3,(H,31,34)(H,36,37)
InChIKeyPQANQKNJKXYVQA-UHFFFAOYSA-N
XLogP4.74
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[cyclohexylmethyl-(2,6-dimethoxy-4-methylphenyl)carbamoyl]-methylcarbamoyl]indol-1-yl] acetate
CID 67667998
2-[2-[[(2,6-dimethoxy-4-methylphenyl)-pentylcarbamoyl]-methylcarbamoyl]indol-1-yl]acetic acid
CID 67754760
sodium;1-methoxy-2,4,5-trimethylbenzene;2-(2-methylindol-1-yl)acetate;molecular hydrogen;propylcyclohexane
CID 158611659
N-[1-[1-(2-cyclohexylethyl)benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 17009816
2-[(1-methylindole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 23510298
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53241071
2-chloro-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-N-methylacetamide
CID 141449861
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008409
N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983969
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate
CID 162542161
3-cyclopentyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]propanamide
CID 86965679
2-cycloheptyl-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106682017

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid (CID 67669195) is 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid is CNC(=O)c1cc2ccccc2n1C(C)(C(=O)O)C(=O)N(CC1CCCCC1)c1c(OC)cc(C)cc1OC.
What is the InChIKey of 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid?
The InChIKey is PQANQKNJKXYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-19-15-24(38-4)26(25(16-19)39-5)32(18-20-11-7-6-8-12-20)28(35)30(2,29(36)37)33-22-14-10-9-13-21(22)17-23(33)27(34)31-3/h9-10,13-17,20H,6-8,11-12,18H2,1-5H3,(H,31,34)(H,36,37).
What are the key properties of 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid?
3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid has a molecular weight of 535.64 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyclohexylmethyl)-2,6-dimethoxy-4-methylanilino]-2-methyl-2-[2-(methylcarbamoyl)indol-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 67669195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).