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

C35H31FN4O4S — CID 58790548

IUPAC2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCN(C)CCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H31FN4O4S/c1-39(2)19-20-44-35(41)25-15-13-23(14-16-25)28-22-37-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-30(27)38-34)40(3)45(42,43)31-12-8-7-11-29(31)36/h4-18,21-22H,19-20H2,1-3H3,(H,37,38)
InChIKeyVNGJJGNJPHPQHD-UHFFFAOYSA-N
MW622.72 g/mol
LogP6.73
Rot. Bonds9

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

2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 58790548) has the molecular formula C35H31FN4O4S and a molecular weight of 622.72 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID58790548
Molecular FormulaC35H31FN4O4S
Molecular Weight622.72 g/mol
Exact Mass622.21
IUPAC Name2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCN(C)CCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H31FN4O4S/c1-39(2)19-20-44-35(41)25-15-13-23(14-16-25)28-22-37-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-30(27)38-34)40(3)45(42,43)31-12-8-7-11-29(31)36/h4-18,21-22H,19-20H2,1-3H3,(H,37,38)
InChIKeyVNGJJGNJPHPQHD-UHFFFAOYSA-N
XLogP6.73
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 58790548) is 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is CN(C)CCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is VNGJJGNJPHPQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O4S/c1-39(2)19-20-44-35(41)25-15-13-23(14-16-25)28-22-37-34-33(32(28)24-9-5-4-6-10-24)27-21-26(17-18-30(27)38-34)40(3)45(42,43)31-12-8-7-11-29(31)36/h4-18,21-22H,19-20H2,1-3H3,(H,37,38).
What are the key properties of 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 622.72 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 58790548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).