N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

C27H29FN4O3S — CID 91311357

IUPACN-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(N(C(=O)c2ccc3c([nH]c4ncc(F)cc43)c2C)C2CCN(C)CC2)c1
InChIInChI=1S/C27H29FN4O3S/c1-4-36(34,35)21-7-5-6-20(15-21)32(19-10-12-31(3)13-11-19)27(33)22-8-9-23-24-14-18(28)16-29-26(24)30-25(23)17(22)2/h5-9,14-16,19H,4,10-13H2,1-3H3,(H,29,30)
InChIKeyLJOZANGNVYLZPD-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.70
Rot. Bonds5

About N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 91311357) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID91311357
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC NameN-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(N(C(=O)c2ccc3c([nH]c4ncc(F)cc43)c2C)C2CCN(C)CC2)c1
InChIInChI=1S/C27H29FN4O3S/c1-4-36(34,35)21-7-5-6-20(15-21)32(19-10-12-31(3)13-11-19)27(33)22-8-9-23-24-14-18(28)16-29-26(24)30-25(23)17(22)2/h5-9,14-16,19H,4,10-13H2,1-3H3,(H,29,30)
InChIKeyLJOZANGNVYLZPD-UHFFFAOYSA-N
XLogP4.70
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (CID 91311357) is N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(N(C(=O)c2ccc3c([nH]c4ncc(F)cc43)c2C)C2CCN(C)CC2)c1.
What is the InChIKey of N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is LJOZANGNVYLZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-4-36(34,35)21-7-5-6-20(15-21)32(19-10-12-31(3)13-11-19)27(33)22-8-9-23-24-14-18(28)16-29-26(24)30-25(23)17(22)2/h5-9,14-16,19H,4,10-13H2,1-3H3,(H,29,30).
What are the key properties of N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfonylphenyl)-3-fluoro-8-methyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 91311357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).