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

C37H36FN5O3S — CID 58790924

IUPACN-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide
SMILESCN(C)CCCN(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C37H36FN5O3S/c1-41(2)21-10-22-42(3)37(44)27-17-15-25(16-18-27)30-24-39-36-35(34(30)26-11-6-5-7-12-26)29-23-28(19-20-32(29)40-36)43(4)47(45,46)33-14-9-8-13-31(33)38/h5-9,11-20,23-24H,10,21-22H2,1-4H3,(H,39,40)
InChIKeyCSGFEBOAQLLORK-UHFFFAOYSA-N
MW649.79 g/mol
LogP7.04
Rot. Bonds10

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

N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide (PubChem CID 58790924) has the molecular formula C37H36FN5O3S and a molecular weight of 649.79 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide
PubChem CID58790924
Molecular FormulaC37H36FN5O3S
Molecular Weight649.79 g/mol
Exact Mass649.25
IUPAC NameN-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide
SMILESCN(C)CCCN(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C37H36FN5O3S/c1-41(2)21-10-22-42(3)37(44)27-17-15-25(16-18-27)30-24-39-36-35(34(30)26-11-6-5-7-12-26)29-23-28(19-20-32(29)40-36)43(4)47(45,46)33-14-9-8-13-31(33)38/h5-9,11-20,23-24H,10,21-22H2,1-4H3,(H,39,40)
InChIKeyCSGFEBOAQLLORK-UHFFFAOYSA-N
XLogP7.04
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide (CID 58790924) is N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide is CN(C)CCCN(C)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide?
The InChIKey is CSGFEBOAQLLORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O3S/c1-41(2)21-10-22-42(3)37(44)27-17-15-25(16-18-27)30-24-39-36-35(34(30)26-11-6-5-7-12-26)29-23-28(19-20-32(29)40-36)43(4)47(45,46)33-14-9-8-13-31(33)38/h5-9,11-20,23-24H,10,21-22H2,1-4H3,(H,39,40).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide?
N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide has a molecular weight of 649.79 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methylbenzamide is sourced from PubChem (CID 58790924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).