N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

C34H26FN5O3S — CID 143364272

IUPACN-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)NCCC#N)cc4)c(-c4ccccc4)c3c2c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C34H26FN5O3S/c1-40(44(42,43)27-10-5-9-25(35)19-27)26-15-16-30-28(20-26)32-31(23-7-3-2-4-8-23)29(21-38-33(32)39-30)22-11-13-24(14-12-22)34(41)37-18-6-17-36/h2-5,7-16,19-21H,6,18H2,1H3,(H,37,41)(H,38,39)
InChIKeyNHKKEPOJIWNKOT-UHFFFAOYSA-N
MW603.68 g/mol
LogP6.66
Rot. Bonds8

About N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (PubChem CID 143364272) has the molecular formula C34H26FN5O3S and a molecular weight of 603.68 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
PubChem CID143364272
Molecular FormulaC34H26FN5O3S
Molecular Weight603.68 g/mol
Exact Mass603.17
IUPAC NameN-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)NCCC#N)cc4)c(-c4ccccc4)c3c2c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C34H26FN5O3S/c1-40(44(42,43)27-10-5-9-25(35)19-27)26-15-16-30-28(20-26)32-31(23-7-3-2-4-8-23)29(21-38-33(32)39-30)22-11-13-24(14-12-22)34(41)37-18-6-17-36/h2-5,7-16,19-21H,6,18H2,1H3,(H,37,41)(H,38,39)
InChIKeyNHKKEPOJIWNKOT-UHFFFAOYSA-N
XLogP6.66
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (CID 143364272) is N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is CN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)NCCC#N)cc4)c(-c4ccccc4)c3c2c1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The InChIKey is NHKKEPOJIWNKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26FN5O3S/c1-40(44(42,43)27-10-5-9-25(35)19-27)26-15-16-30-28(20-26)32-31(23-7-3-2-4-8-23)29(21-38-33(32)39-30)22-11-13-24(14-12-22)34(41)37-18-6-17-36/h2-5,7-16,19-21H,6,18H2,1H3,(H,37,41)(H,38,39).
What are the key properties of N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide has a molecular weight of 603.68 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is sourced from PubChem (CID 143364272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).