2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid

C30H32N4O5 — CID 24990933

IUPAC2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cc4ccccc4n3CC(=O)O)ncc2CC2CCCCC2)c(OC)c1
InChIInChI=1S/C30H32N4O5/c1-38-22-12-13-23(26(16-22)39-2)28-21(14-19-8-4-3-5-9-19)17-31-30(32-28)33-29(37)25-15-20-10-6-7-11-24(20)34(25)18-27(35)36/h6-7,10-13,15-17,19H,3-5,8-9,14,18H2,1-2H3,(H,35,36)(H,31,32,33,37)
InChIKeyXKWLNLZSZIAFJP-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.58
Rot. Bonds9

About 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid

2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid (PubChem CID 24990933) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid
PubChem CID24990933
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cc4ccccc4n3CC(=O)O)ncc2CC2CCCCC2)c(OC)c1
InChIInChI=1S/C30H32N4O5/c1-38-22-12-13-23(26(16-22)39-2)28-21(14-19-8-4-3-5-9-19)17-31-30(32-28)33-29(37)25-15-20-10-6-7-11-24(20)34(25)18-27(35)36/h6-7,10-13,15-17,19H,3-5,8-9,14,18H2,1-2H3,(H,35,36)(H,31,32,33,37)
InChIKeyXKWLNLZSZIAFJP-UHFFFAOYSA-N
XLogP5.58
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-(2,4-Dimethoxy-phenyl)-5-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-1-methyl-1H-imidazo[4,5-c]pyridin-5-ium
CID 11958718
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 50919365
2-(2,4-dimethoxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]quinoline-4-carboxamide
CID 3319655
N-[3-(diethylamino)propyl]-5-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
CID 141755716
[1-[(4-Methoxyphenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 168277794
[5-Methoxy-1-[(4-methoxyphenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 168290020
US10227342, Example 67
CID 130201887
2-(2,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methyl-1H-imidazo[4,5-c]pyridin-5-ium
CID 3102860
N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 171355992
N-[3-(dimethylamino)propyl]-5-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
CID 141755726
N4-(3,5-dimethoxyphenyl)-N2-(2-ethoxycarbonylindol-7-yl)-5-fluoro-2,4-pyrimidinediamine
CID 22060274
Ethyl 1-methyl-6-[5-[[4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]oxyindole-2-carboxylate
CID 68496276

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid (CID 24990933) is 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid is COc1ccc(-c2nc(NC(=O)c3cc4ccccc4n3CC(=O)O)ncc2CC2CCCCC2)c(OC)c1.
What is the InChIKey of 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid?
The InChIKey is XKWLNLZSZIAFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-38-22-12-13-23(26(16-22)39-2)28-21(14-19-8-4-3-5-9-19)17-31-30(32-28)33-29(37)25-15-20-10-6-7-11-24(20)34(25)18-27(35)36/h6-7,10-13,15-17,19H,3-5,8-9,14,18H2,1-2H3,(H,35,36)(H,31,32,33,37).
What are the key properties of 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid?
2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid has a molecular weight of 528.61 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 24990933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).