3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C27H24N2O4 — CID 10297013

IUPAC3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(=O)NC4CC4)cc3)c3ccccc32)c1
InChIInChI=1S/C27H24N2O4/c1-33-21-6-4-5-17(15-21)16-29-23-8-3-2-7-22(23)24(25(29)27(31)32)18-9-11-19(12-10-18)26(30)28-20-13-14-20/h2-12,15,20H,13-14,16H2,1H3,(H,28,30)(H,31,32)
InChIKeyPLNGQWUMSIPHQD-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.96
Rot. Bonds7

About 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 10297013) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID10297013
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(=O)NC4CC4)cc3)c3ccccc32)c1
InChIInChI=1S/C27H24N2O4/c1-33-21-6-4-5-17(15-21)16-29-23-8-3-2-7-22(23)24(25(29)27(31)32)18-9-11-19(12-10-18)26(30)28-20-13-14-20/h2-12,15,20H,13-14,16H2,1H3,(H,28,30)(H,31,32)
InChIKeyPLNGQWUMSIPHQD-UHFFFAOYSA-N
XLogP4.96
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

3-[4-(cyclohexylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-[3-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 160556756
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130
3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158280115
3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 142136236
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22676794
5-(carboxymethoxy)-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10278700
1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
CID 59066246
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176
3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
CID 24947095
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]benzamide
CID 24575446

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 10297013) is 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(=O)NC4CC4)cc3)c3ccccc32)c1.
What is the InChIKey of 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is PLNGQWUMSIPHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-33-21-6-4-5-17(15-21)16-29-23-8-3-2-7-22(23)24(25(29)27(31)32)18-9-11-19(12-10-18)26(30)28-20-13-14-20/h2-12,15,20H,13-14,16H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10297013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).