3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid

C27H34N2O4 — CID 67835013

IUPAC3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
SMILESCCCNC(=O)[C@@H](C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2CCC
InChIInChI=1S/C27H34N2O4/c1-5-11-28-26(30)18(3)13-19-7-10-24-23(14-19)22(17-29(24)12-6-2)15-20-8-9-21(27(31)32)16-25(20)33-4/h7-10,14,16-18H,5-6,11-13,15H2,1-4H3,(H,28,30)(H,31,32)/t18-/m0/s1
InChIKeyOQHBKZNQLVXYGU-SFHVURJKSA-N
MW450.58 g/mol
LogP5.05
Rot. Bonds11

About 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid

3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid (PubChem CID 67835013) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
PubChem CID67835013
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
SMILESCCCNC(=O)[C@@H](C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2CCC
InChIInChI=1S/C27H34N2O4/c1-5-11-28-26(30)18(3)13-19-7-10-24-23(14-19)22(17-29(24)12-6-2)15-20-8-9-21(27(31)32)16-25(20)33-4/h7-10,14,16-18H,5-6,11-13,15H2,1-4H3,(H,28,30)(H,31,32)/t18-/m0/s1
InChIKeyOQHBKZNQLVXYGU-SFHVURJKSA-N
XLogP5.05
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882632
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
4-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 19870555
3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67869249
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(pentylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882561
3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
CID 10002359
methyl 4-[[5-[hydroxy-(1-methyl-2-oxopyrrolidin-3-yl)methyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 57102493
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626839
3-methoxy-N-(2-methylphenyl)sulfonyl-4-[[5-[4-oxo-4-(propan-2-ylamino)butyl]-1-propylindol-3-yl]methyl]benzamide
CID 14882628
2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
CID 19870632

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid (CID 67835013) is 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid is CCCNC(=O)[C@@H](C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2CCC.
What is the InChIKey of 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid?
The InChIKey is OQHBKZNQLVXYGU-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-11-28-26(30)18(3)13-19-7-10-24-23(14-19)22(17-29(24)12-6-2)15-20-8-9-21(27(31)32)16-25(20)33-4/h7-10,14,16-18H,5-6,11-13,15H2,1-4H3,(H,28,30)(H,31,32)/t18-/m0/s1.
What are the key properties of 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid?
3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 67835013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).