(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide

C23H26N2O5S — CID 97266226

IUPAC(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c[nH]c3cccc(OC)c23)cc1
InChIInChI=1S/C23H26N2O5S/c1-29-17-8-6-15(7-9-17)18(12-22(26)25-16-10-11-31(27,28)14-16)19-13-24-20-4-3-5-21(30-2)23(19)20/h3-9,13,16,18,24H,10-12,14H2,1-2H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyJBCDZSIBKRHCNR-AEFFLSMTSA-N
MW442.54 g/mol
LogP3.01
Rot. Bonds7

About (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 97266226) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID97266226
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c[nH]c3cccc(OC)c23)cc1
InChIInChI=1S/C23H26N2O5S/c1-29-17-8-6-15(7-9-17)18(12-22(26)25-16-10-11-31(27,28)14-16)19-13-24-20-4-3-5-21(30-2)23(19)20/h3-9,13,16,18,24H,10-12,14H2,1-2H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyJBCDZSIBKRHCNR-AEFFLSMTSA-N
XLogP3.01
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide
CID 97266642
N-(1,1-dioxothiolan-3-yl)-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
CID 71701218
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
CID 97263648
(3R)-N-(1,1-dioxothian-4-yl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 97280000
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-(1,1-dioxothiolan-3-yl)-2-(6-methoxy-1H-indol-3-yl)acetamide
CID 110852767
2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18144578
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123924
(3R)-3-(4-methoxy-1H-indol-3-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenylpropanamide
CID 97266539
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide (CID 97266226) is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c[nH]c3cccc(OC)c23)cc1.
What is the InChIKey of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is JBCDZSIBKRHCNR-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-29-17-8-6-15(7-9-17)18(12-22(26)25-16-10-11-31(27,28)14-16)19-13-24-20-4-3-5-21(30-2)23(19)20/h3-9,13,16,18,24H,10-12,14H2,1-2H3,(H,25,26)/t16-,18+/m1/s1.
What are the key properties of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide?
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 442.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 97266226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).