ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate

C25H24N2O6 — CID 171038109

IUPACethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate
SMILESCCOC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)Cc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C25H24N2O6/c1-3-32-25(30)21(13-17-10-15-6-4-5-7-20(15)26-17)27-23(28)11-16-12-24(29)33-22-14-18(31-2)8-9-19(16)22/h4-10,12,14,21,26H,3,11,13H2,1-2H3,(H,27,28)
InChIKeyZOQNHOZAUKFNFV-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.12
Rot. Bonds8

About ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate

ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate (PubChem CID 171038109) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate
PubChem CID171038109
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Nameethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate
SMILESCCOC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)Cc1cc(=O)oc2cc(OC)ccc12
InChIInChI=1S/C25H24N2O6/c1-3-32-25(30)21(13-17-10-15-6-4-5-7-20(15)26-17)27-23(28)11-16-12-24(29)33-22-14-18(31-2)8-9-19(16)22/h4-10,12,14,21,26H,3,11,13H2,1-2H3,(H,27,28)
InChIKeyZOQNHOZAUKFNFV-UHFFFAOYSA-N
XLogP3.12
TPSA110.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 67998256
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11431698
(2S)-N-cyclopentyl-3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanamide
CID 6723110
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate
CID 89434536
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate (CID 171038109) is ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate is CCOC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)Cc1cc(=O)oc2cc(OC)ccc12.
What is the InChIKey of ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
The InChIKey is ZOQNHOZAUKFNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-3-32-25(30)21(13-17-10-15-6-4-5-7-20(15)26-17)27-23(28)11-16-12-24(29)33-22-14-18(31-2)8-9-19(16)22/h4-10,12,14,21,26H,3,11,13H2,1-2H3,(H,27,28).
What are the key properties of ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate?
ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate has a molecular weight of 448.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate is sourced from PubChem (CID 171038109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).