5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide

C14H15ClN2O3S — CID 94006807

IUPAC5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C14H15ClN2O3S/c15-11-1-2-12-10(5-11)6-13(17-12)14(18)16-7-9-3-4-21(19,20)8-9/h1-2,5-6,9,17H,3-4,7-8H2,(H,16,18)/t9-/m1/s1
InChIKeyPTBYIOUXPQXDMF-SECBINFHSA-N
MW326.81 g/mol
LogP1.99
Rot. Bonds3

About 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide

5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide (PubChem CID 94006807) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide
PubChem CID94006807
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide
SMILESO=C(NC[C@H]1CCS(=O)(=O)C1)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C14H15ClN2O3S/c15-11-1-2-12-10(5-11)6-13(17-12)14(18)16-7-9-3-4-21(19,20)8-9/h1-2,5-6,9,17H,3-4,7-8H2,(H,16,18)/t9-/m1/s1
InChIKeyPTBYIOUXPQXDMF-SECBINFHSA-N
XLogP1.99
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-6-methyl-1H-indole-2-carboxamide
CID 94020775
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-6-propan-2-yl-1H-indole-2-carboxamide
CID 94021081
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
N-[(1,1-dioxothiolan-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040333
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide (CID 94006807) is 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide is O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide?
The InChIKey is PTBYIOUXPQXDMF-SECBINFHSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-11-1-2-12-10(5-11)6-13(17-12)14(18)16-7-9-3-4-21(19,20)8-9/h1-2,5-6,9,17H,3-4,7-8H2,(H,16,18)/t9-/m1/s1.
What are the key properties of 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide?
5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide has a molecular weight of 326.81 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 94006807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).