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

C38H38FN5O4S — CID 58790737

IUPAC2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCN(C)CCN(C)CCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(F)c5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C38H38FN5O4S/c1-42(2)19-20-43(3)21-22-48-38(45)28-15-13-26(14-16-28)33-25-40-37-36(35(33)27-9-6-5-7-10-27)32-24-30(17-18-34(32)41-37)44(4)49(46,47)31-12-8-11-29(39)23-31/h5-18,23-25H,19-22H2,1-4H3,(H,40,41)
InChIKeyCQPFCHBBVDDVBA-UHFFFAOYSA-N
MW679.82 g/mol
LogP6.66
Rot. Bonds12

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

2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 58790737) has the molecular formula C38H38FN5O4S and a molecular weight of 679.82 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID58790737
Molecular FormulaC38H38FN5O4S
Molecular Weight679.82 g/mol
Exact Mass679.26
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCN(C)CCN(C)CCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(F)c5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C38H38FN5O4S/c1-42(2)19-20-43(3)21-22-48-38(45)28-15-13-26(14-16-28)33-25-40-37-36(35(33)27-9-6-5-7-10-27)32-24-30(17-18-34(32)41-37)44(4)49(46,47)31-12-8-11-29(39)23-31/h5-18,23-25H,19-22H2,1-4H3,(H,40,41)
InChIKeyCQPFCHBBVDDVBA-UHFFFAOYSA-N
XLogP6.66
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 58790737) is 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is CN(C)CCN(C)CCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(F)c5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is CQPFCHBBVDDVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O4S/c1-42(2)19-20-43(3)21-22-48-38(45)28-15-13-26(14-16-28)33-25-40-37-36(35(33)27-9-6-5-7-10-27)32-24-30(17-18-34(32)41-37)44(4)49(46,47)31-12-8-11-29(39)23-31/h5-18,23-25H,19-22H2,1-4H3,(H,40,41).
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 679.82 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]ethyl 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 58790737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).