2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid

C21H22FN3O4S — CID 73441972

IUPAC2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid
SMILESCN1C[C@@H](N(C)S(=O)(=O)c2ccc(F)cc2)Cc2c1n(CC(=O)O)c1ccccc21
InChIInChI=1S/C21H22FN3O4S/c1-23-12-15(24(2)30(28,29)16-9-7-14(22)8-10-16)11-18-17-5-3-4-6-19(17)25(21(18)23)13-20(26)27/h3-10,15H,11-13H2,1-2H3,(H,26,27)/t15-/m0/s1
InChIKeyXQSOGNDTYXPXEN-HNNXBMFYSA-N
MW431.49 g/mol
LogP2.55
Rot. Bonds5

About 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid

2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid (PubChem CID 73441972) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid
PubChem CID73441972
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid
SMILESCN1C[C@@H](N(C)S(=O)(=O)c2ccc(F)cc2)Cc2c1n(CC(=O)O)c1ccccc21
InChIInChI=1S/C21H22FN3O4S/c1-23-12-15(24(2)30(28,29)16-9-7-14(22)8-10-16)11-18-17-5-3-4-6-19(17)25(21(18)23)13-20(26)27/h3-10,15H,11-13H2,1-2H3,(H,26,27)/t15-/m0/s1
InChIKeyXQSOGNDTYXPXEN-HNNXBMFYSA-N
XLogP2.55
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid (CID 73441972) is 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid is CN1C[C@@H](N(C)S(=O)(=O)c2ccc(F)cc2)Cc2c1n(CC(=O)O)c1ccccc21.
What is the InChIKey of 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid?
The InChIKey is XQSOGNDTYXPXEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-23-12-15(24(2)30(28,29)16-9-7-14(22)8-10-16)11-18-17-5-3-4-6-19(17)25(21(18)23)13-20(26)27/h3-10,15H,11-13H2,1-2H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid?
2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid is sourced from PubChem (CID 73441972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).