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

C22H23ClN2O4S — CID 97266642

IUPAC(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide
SMILESCOc1cccc2[nH]cc([C@@H](CC(=O)N[C@@H]3CCS(=O)(=O)C3)c3ccc(Cl)cc3)c12
InChIInChI=1S/C22H23ClN2O4S/c1-29-20-4-2-3-19-22(20)18(12-24-19)17(14-5-7-15(23)8-6-14)11-21(26)25-16-9-10-30(27,28)13-16/h2-8,12,16-17,24H,9-11,13H2,1H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyPOHHEPQUUUQVCE-SJORKVTESA-N
MW446.96 g/mol
LogP3.66
Rot. Bonds6

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

(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide (PubChem CID 97266642) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide
PubChem CID97266642
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide
SMILESCOc1cccc2[nH]cc([C@@H](CC(=O)N[C@@H]3CCS(=O)(=O)C3)c3ccc(Cl)cc3)c12
InChIInChI=1S/C22H23ClN2O4S/c1-29-20-4-2-3-19-22(20)18(12-24-19)17(14-5-7-15(23)8-6-14)11-21(26)25-16-9-10-30(27,28)13-16/h2-8,12,16-17,24H,9-11,13H2,1H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyPOHHEPQUUUQVCE-SJORKVTESA-N
XLogP3.66
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 97266226
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
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
2-[[(1R)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51929396
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
(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
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
(3R)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-(tetrazol-1-yl)butanamide
CID 97266708
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide (CID 97266642) is (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide is COc1cccc2[nH]cc([C@@H](CC(=O)N[C@@H]3CCS(=O)(=O)C3)c3ccc(Cl)cc3)c12.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide?
The InChIKey is POHHEPQUUUQVCE-SJORKVTESA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-29-20-4-2-3-19-22(20)18(12-24-19)17(14-5-7-15(23)8-6-14)11-21(26)25-16-9-10-30(27,28)13-16/h2-8,12,16-17,24H,9-11,13H2,1H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide?
(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide has a molecular weight of 446.96 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide is sourced from PubChem (CID 97266642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).