(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C19H19N3O5S — CID 10501217

IUPAC(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H19N3O5S/c1-27-12-6-8-13(9-7-12)28(25,26)22-11-17-15(10-18(22)19(23)21-24)14-4-2-3-5-16(14)20-17/h2-9,18,20,24H,10-11H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyFKBDRAKAEJZJEQ-GOSISDBHSA-N
MW401.44 g/mol
LogP1.80
Rot. Bonds4

About (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 10501217) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID10501217
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C19H19N3O5S/c1-27-12-6-8-13(9-7-12)28(25,26)22-11-17-15(10-18(22)19(23)21-24)14-4-2-3-5-16(14)20-17/h2-9,18,20,24H,10-11H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyFKBDRAKAEJZJEQ-GOSISDBHSA-N
XLogP1.80
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 10501217) is (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is FKBDRAKAEJZJEQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-27-12-6-8-13(9-7-12)28(25,26)22-11-17-15(10-18(22)19(23)21-24)14-4-2-3-5-16(14)20-17/h2-9,18,20,24H,10-11H2,1H3,(H,21,23)/t18-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 10501217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).