3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid

C29H26N2O6 — CID 3779151

IUPAC3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C29H26N2O6/c1-15-19-11-21-18-7-3-5-9-24(18)36-26(21)13-25(19)37-29(35)20(15)12-27(32)31-23(28(33)34)10-16-14-30-22-8-4-2-6-17(16)22/h2,4,6,8,11,13-14,23,30H,3,5,7,9-10,12H2,1H3,(H,31,32)(H,33,34)
InChIKeyBNLGKJPQLHWXNB-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.56
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid (PubChem CID 3779151) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
PubChem CID3779151
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
SMILESCc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIInChI=1S/C29H26N2O6/c1-15-19-11-21-18-7-3-5-9-24(18)36-26(21)13-25(19)37-29(35)20(15)12-27(32)31-23(28(33)34)10-16-14-30-22-8-4-2-6-17(16)22/h2,4,6,8,11,13-14,23,30H,3,5,7,9-10,12H2,1H3,(H,31,32)(H,33,34)
InChIKeyBNLGKJPQLHWXNB-UHFFFAOYSA-N
XLogP4.56
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851207
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 6216930
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163358668
3-benzyl-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 707762
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 40816536
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4836753
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 3832640
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid (CID 3779151) is 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid is Cc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
The InChIKey is BNLGKJPQLHWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-15-19-11-21-18-7-3-5-9-24(18)36-26(21)13-25(19)37-29(35)20(15)12-27(32)31-23(28(33)34)10-16-14-30-22-8-4-2-6-17(16)22/h2,4,6,8,11,13-14,23,30H,3,5,7,9-10,12H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid has a molecular weight of 498.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 3779151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).