3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C31H30N2O7 — CID 91973680

IUPAC3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C31H30N2O7/c1-37-25-14-19(15-26(38-2)30(25)39-3)22(28-29(35)21-9-5-7-11-24(21)40-31(28)36)16-27(34)32-13-12-18-17-33-23-10-6-4-8-20(18)23/h4-11,14-15,17,22,33,35H,12-13,16H2,1-3H3,(H,32,34)
InChIKeyIAHVEZJAHUEABK-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.89
Rot. Bonds10

About 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 91973680) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID91973680
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C31H30N2O7/c1-37-25-14-19(15-26(38-2)30(25)39-3)22(28-29(35)21-9-5-7-11-24(21)40-31(28)36)16-27(34)32-13-12-18-17-33-23-10-6-4-8-20(18)23/h4-11,14-15,17,22,33,35H,12-13,16H2,1-3H3,(H,32,34)
InChIKeyIAHVEZJAHUEABK-UHFFFAOYSA-N
XLogP4.89
TPSA123.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891434
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891255
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891299
(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891519
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 91973663
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891028
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122527
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 4796568
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4964394
ethyl 5-[(1R)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896739

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 91973680) is 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC.
What is the InChIKey of 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is IAHVEZJAHUEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7/c1-37-25-14-19(15-26(38-2)30(25)39-3)22(28-29(35)21-9-5-7-11-24(21)40-31(28)36)16-27(34)32-13-12-18-17-33-23-10-6-4-8-20(18)23/h4-11,14-15,17,22,33,35H,12-13,16H2,1-3H3,(H,32,34).
What are the key properties of 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 542.59 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 91973680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).