2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid

C16H14BrN3O5S — CID 87071639

IUPAC2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)nc2c1[nH]c1cc(S(=O)(=O)N3CCOCC3)ccc12
InChIInChI=1S/C16H14BrN3O5S/c17-13-8-11(16(21)22)15-14(19-13)10-2-1-9(7-12(10)18-15)26(23,24)20-3-5-25-6-4-20/h1-2,7-8,18H,3-6H2,(H,21,22)
InChIKeyKYPGNCXPENWKBQ-UHFFFAOYSA-N
MW440.28 g/mol
LogP2.20
Rot. Bonds3

About 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid

2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid (PubChem CID 87071639) has the molecular formula C16H14BrN3O5S and a molecular weight of 440.28 g/mol. Its IUPAC name is 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
PubChem CID87071639
Molecular FormulaC16H14BrN3O5S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC Name2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)nc2c1[nH]c1cc(S(=O)(=O)N3CCOCC3)ccc12
InChIInChI=1S/C16H14BrN3O5S/c17-13-8-11(16(21)22)15-14(19-13)10-2-1-9(7-12(10)18-15)26(23,24)20-3-5-25-6-4-20/h1-2,7-8,18H,3-6H2,(H,21,22)
InChIKeyKYPGNCXPENWKBQ-UHFFFAOYSA-N
XLogP2.20
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-morpholin-4-ylsulfonyl-2-phenyl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604540
methyl 7-morpholin-4-ylsulfonyl-2-phenyl-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66604846
6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 2338315
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
2-methyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4008920
2-ethyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4646569
6-morpholin-4-ylsulfonylquinoline-3,4-dicarboxylic acid
CID 11682116
2-(methylamino)-5-morpholin-4-ylsulfonylbenzoic acid
CID 103606245
4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]morpholine;molecular hydrogen
CID 142983845
3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate
CID 2117488
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
2-(3-chlorophenyl)-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 3618004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The IUPAC name of 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid (CID 87071639) is 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The canonical SMILES for 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid is O=C(O)c1cc(Br)nc2c1[nH]c1cc(S(=O)(=O)N3CCOCC3)ccc12.
What is the InChIKey of 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
The InChIKey is KYPGNCXPENWKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5S/c17-13-8-11(16(21)22)15-14(19-13)10-2-1-9(7-12(10)18-15)26(23,24)20-3-5-25-6-4-20/h1-2,7-8,18H,3-6H2,(H,21,22).
What are the key properties of 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid?
2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid has a molecular weight of 440.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-morpholin-4-ylsulfonyl-5H-pyrido[3,2-b]indole-4-carboxylic acid is sourced from PubChem (CID 87071639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).