2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid

C29H32N4O4 — CID 124972199

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCc3cn(C)c4ccccc34)n2)c(OC)c1
InChIInChI=1S/C29H32N4O4/c1-32-18-19(21-9-4-5-11-25(21)32)8-6-10-24-23(28(34)35)17-30-29(31-24)33-15-7-12-26(33)22-14-13-20(36-2)16-27(22)37-3/h4-5,9,11,13-14,16-18,26H,6-8,10,12,15H2,1-3H3,(H,34,35)/t26-/m0/s1
InChIKeyKBIMIOUZYDWMHX-SANMLTNESA-N
MW500.60 g/mol
LogP5.20
Rot. Bonds9

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (PubChem CID 124972199) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
PubChem CID124972199
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCc3cn(C)c4ccccc34)n2)c(OC)c1
InChIInChI=1S/C29H32N4O4/c1-32-18-19(21-9-4-5-11-25(21)32)8-6-10-24-23(28(34)35)17-30-29(31-24)33-15-7-12-26(33)22-14-13-20(36-2)16-27(22)37-3/h4-5,9,11,13-14,16-18,26H,6-8,10,12,15H2,1-3H3,(H,34,35)/t26-/m0/s1
InChIKeyKBIMIOUZYDWMHX-SANMLTNESA-N
XLogP5.20
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[5-(Cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid
CID 24990933
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
Methyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026905
Methyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026906
3-[[6-(2,3-Dihydro-1-benzofuran-6-yloxy)-1-methylimidazo[4,5-c]pyridin-2-yl]methoxy]benzoic acid
CID 145951689
2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
CID 44410977
Methyl 9-[(2-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026902
(2-Methoxyphenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168287586
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
Methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026904
9-[(3,5-Dimethoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylic acid
CID 127027466

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (CID 124972199) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCCc3cn(C)c4ccccc34)n2)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?
The InChIKey is KBIMIOUZYDWMHX-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O4/c1-32-18-19(21-9-4-5-11-25(21)32)8-6-10-24-23(28(34)35)17-30-29(31-24)33-15-7-12-26(33)22-14-13-20(36-2)16-27(22)37-3/h4-5,9,11,13-14,16-18,26H,6-8,10,12,15H2,1-3H3,(H,34,35)/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 124972199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).