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

C35H32FN5O3S — CID 58790652

IUPACN-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H32FN5O3S/c1-40(2)20-19-37-35(42)25-15-13-23(14-16-25)28-22-38-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-30(27)39-34)41(3)45(43,44)31-12-8-7-11-29(31)36/h4-18,21-22H,19-20H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyIUTOCAACQMXFML-UHFFFAOYSA-N
MW621.74 g/mol
LogP6.31
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (PubChem CID 58790652) has the molecular formula C35H32FN5O3S and a molecular weight of 621.74 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
PubChem CID58790652
Molecular FormulaC35H32FN5O3S
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H32FN5O3S/c1-40(2)20-19-37-35(42)25-15-13-23(14-16-25)28-22-38-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-30(27)39-34)41(3)45(43,44)31-12-8-7-11-29(31)36/h4-18,21-22H,19-20H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyIUTOCAACQMXFML-UHFFFAOYSA-N
XLogP6.31
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (CID 58790652) is N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The InChIKey is IUTOCAACQMXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O3S/c1-40(2)20-19-37-35(42)25-15-13-23(14-16-25)28-22-38-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-30(27)39-34)41(3)45(43,44)31-12-8-7-11-29(31)36/h4-18,21-22H,19-20H2,1-3H3,(H,37,42)(H,38,39).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide has a molecular weight of 621.74 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is sourced from PubChem (CID 58790652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).