(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H17ClN2O4 — CID 120626641

IUPAC(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cc2ccc(Cl)cc2[nH]1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H17ClN2O4/c18-12-2-1-10-5-14(19-13(10)6-12)15(21)20-7-11-8-24-4-3-17(11,9-20)16(22)23/h1-2,5-6,11,19H,3-4,7-9H2,(H,22,23)/t11-,17+/m0/s1
InChIKeyJFVJEAZHIMBZLA-APPDUMDISA-N
MW348.79 g/mol
LogP2.38
Rot. Bonds2

About (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626641) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626641
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cc2ccc(Cl)cc2[nH]1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H17ClN2O4/c18-12-2-1-10-5-14(19-13(10)6-12)15(21)20-7-11-8-24-4-3-17(11,9-20)16(22)23/h1-2,5-6,11,19H,3-4,7-9H2,(H,22,23)/t11-,17+/m0/s1
InChIKeyJFVJEAZHIMBZLA-APPDUMDISA-N
XLogP2.38
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(5-fluoro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628557
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628672
(3aS,7aS)-2-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
(3aS,7aS)-2-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627267
(3aS,7aS)-2-[4-(4-chlorophenyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626643
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628734
(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628846

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626641) is (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1cc2ccc(Cl)cc2[nH]1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is JFVJEAZHIMBZLA-APPDUMDISA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-12-2-1-10-5-14(19-13(10)6-12)15(21)20-7-11-8-24-4-3-17(11,9-20)16(22)23/h1-2,5-6,11,19H,3-4,7-9H2,(H,22,23)/t11-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).