(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

C29H32N2O8 — CID 125122527

IUPAC(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
SMILESCOc1ccc2[nH]cc(CCNC(=O)C[C@@H](c3ccc(OC)c(OC)c3OC)c3c(O)cc(C)oc3=O)c2c1
InChIInChI=1S/C29H32N2O8/c1-16-12-23(32)26(29(34)39-16)21(19-7-9-24(36-3)28(38-5)27(19)37-4)14-25(33)30-11-10-17-15-31-22-8-6-18(35-2)13-20(17)22/h6-9,12-13,15,21,31-32H,10-11,14H2,1-5H3,(H,30,33)/t21-/m0/s1
InChIKeyLFSQGYZPSIZNPD-NRFANRHFSA-N
MW536.58 g/mol
LogP4.05
Rot. Bonds11

About (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

(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 (PubChem CID 125122527) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125122527
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name(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
SMILESCOc1ccc2[nH]cc(CCNC(=O)C[C@@H](c3ccc(OC)c(OC)c3OC)c3c(O)cc(C)oc3=O)c2c1
InChIInChI=1S/C29H32N2O8/c1-16-12-23(32)26(29(34)39-16)21(19-7-9-24(36-3)28(38-5)27(19)37-4)14-25(33)30-11-10-17-15-31-22-8-6-18(35-2)13-20(17)22/h6-9,12-13,15,21,31-32H,10-11,14H2,1-5H3,(H,30,33)/t21-/m0/s1
InChIKeyLFSQGYZPSIZNPD-NRFANRHFSA-N
XLogP4.05
TPSA132.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122412
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
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
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122125
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124891638
3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 91973680
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 8016363
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 124891621
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetamide
CID 71826977

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2[nH]cc(CCNC(=O)C[C@@H](c3ccc(OC)c(OC)c3OC)c3c(O)cc(C)oc3=O)c2c1.
What is the InChIKey of (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?
The InChIKey is LFSQGYZPSIZNPD-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-16-12-23(32)26(29(34)39-16)21(19-7-9-24(36-3)28(38-5)27(19)37-4)14-25(33)30-11-10-17-15-31-22-8-6-18(35-2)13-20(17)22/h6-9,12-13,15,21,31-32H,10-11,14H2,1-5H3,(H,30,33)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.58 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125122527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).