2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid

C26H31NO6 — CID 19870602

IUPAC2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C(O)C(CC)C(=O)O)ccc21
InChIInChI=1S/C26H31NO6/c1-5-11-27-15-19(12-16-7-8-18(26(31)33-4)14-23(16)32-3)21-13-17(9-10-22(21)27)24(28)20(6-2)25(29)30/h7-10,13-15,20,24,28H,5-6,11-12H2,1-4H3,(H,29,30)
InChIKeyLFYSUCDMKJAMHA-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.58
Rot. Bonds10

About 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid

2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid (PubChem CID 19870602) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
PubChem CID19870602
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C(O)C(CC)C(=O)O)ccc21
InChIInChI=1S/C26H31NO6/c1-5-11-27-15-19(12-16-7-8-18(26(31)33-4)14-23(16)32-3)21-13-17(9-10-22(21)27)24(28)20(6-2)25(29)30/h7-10,13-15,20,24,28H,5-6,11-12H2,1-4H3,(H,29,30)
InChIKeyLFYSUCDMKJAMHA-UHFFFAOYSA-N
XLogP4.58
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid with MolForge

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Related Compounds

methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
CID 67834963
methyl 4-[[5-[hydroxy-(1-methyl-2-oxopyrrolidin-3-yl)methyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 57102493
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67835013
methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 67834722
2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
CID 19870632
3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67869249
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365878
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(3-methylbutyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365903
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid?
The IUPAC name of 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid (CID 19870602) is 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid is CCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C(O)C(CC)C(=O)O)ccc21.
What is the InChIKey of 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid?
The InChIKey is LFYSUCDMKJAMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-5-11-27-15-19(12-16-7-8-18(26(31)33-4)14-23(16)32-3)21-13-17(9-10-22(21)27)24(28)20(6-2)25(29)30/h7-10,13-15,20,24,28H,5-6,11-12H2,1-4H3,(H,29,30).
What are the key properties of 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid?
2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 19870602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).