(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid

C20H19FN2O4S — CID 53316674

IUPAC(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid
SMILESCN([C@@H]1CCc2c(C(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4S/c1-22(28(26,27)15-9-6-13(21)7-10-15)14-8-11-18-19(20(24)25)16-4-2-3-5-17(16)23(18)12-14/h2-7,9-10,14H,8,11-12H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeySMFYRUHFXDIWFC-CQSZACIVSA-N
MW402.45 g/mol
LogP3.11
Rot. Bonds4

About (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid

(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 53316674) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid
PubChem CID53316674
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid
SMILESCN([C@@H]1CCc2c(C(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4S/c1-22(28(26,27)15-9-6-13(21)7-10-15)14-8-11-18-19(20(24)25)16-4-2-3-5-17(16)23(18)12-14/h2-7,9-10,14H,8,11-12H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeySMFYRUHFXDIWFC-CQSZACIVSA-N
XLogP3.11
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid (CID 53316674) is (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid is CN([C@@H]1CCc2c(C(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is SMFYRUHFXDIWFC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-22(28(26,27)15-9-6-13(21)7-10-15)14-8-11-18-19(20(24)25)16-4-2-3-5-17(16)23(18)12-14/h2-7,9-10,14H,8,11-12H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid?
(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 53316674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).