2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C24H21ClN2O7 — CID 4834312

IUPAC2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2cc1Cl
InChIInChI=1S/C24H21ClN2O7/c1-11-14-7-17(25)21(33-2)9-20(14)34-24(32)15(11)8-22(29)27-19(23(30)31)5-12-10-26-18-4-3-13(28)6-16(12)18/h3-4,6-7,9-10,19,26,28H,5,8H2,1-2H3,(H,27,29)(H,30,31)
InChIKeySESXRBGAGSCTCI-UHFFFAOYSA-N
MW484.89 g/mol
LogP3.30
Rot. Bonds7

About 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 4834312) has the molecular formula C24H21ClN2O7 and a molecular weight of 484.89 g/mol. Its IUPAC name is 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID4834312
Molecular FormulaC24H21ClN2O7
Molecular Weight484.89 g/mol
Exact Mass484.10
IUPAC Name2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2cc1Cl
InChIInChI=1S/C24H21ClN2O7/c1-11-14-7-17(25)21(33-2)9-20(14)34-24(32)15(11)8-22(29)27-19(23(30)31)5-12-10-26-18-4-3-13(28)6-16(12)18/h3-4,6-7,9-10,19,26,28H,5,8H2,1-2H3,(H,27,29)(H,30,31)
InChIKeySESXRBGAGSCTCI-UHFFFAOYSA-N
XLogP3.30
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070
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
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4835692
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 3741271
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030
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
(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid
CID 95374185
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
CID 4834479

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 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) is 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is COc1cc2oc(=O)c(CC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2cc1Cl.
What is the InChIKey of 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is SESXRBGAGSCTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O7/c1-11-14-7-17(25)21(33-2)9-20(14)34-24(32)15(11)8-22(29)27-19(23(30)31)5-12-10-26-18-4-3-13(28)6-16(12)18/h3-4,6-7,9-10,19,26,28H,5,8H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 484.89 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4834312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).