N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

C33H32N6O3S — CID 143364180

IUPACN,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cn(C)cn5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C33H32N6O3S/c1-5-39(6-2)33(40)24-14-12-22(13-15-24)27-19-34-32-31(30(27)23-10-8-7-9-11-23)26-18-25(16-17-28(26)36-32)38(4)43(41,42)29-20-37(3)21-35-29/h7-21H,5-6H2,1-4H3,(H,34,36)
InChIKeyZWNXDYVQQLSYFR-UHFFFAOYSA-N
MW592.73 g/mol
LogP6.09
Rot. Bonds8

About N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide

N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (PubChem CID 143364180) has the molecular formula C33H32N6O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
PubChem CID143364180
Molecular FormulaC33H32N6O3S
Molecular Weight592.73 g/mol
Exact Mass592.23
IUPAC NameN,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cn(C)cn5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C33H32N6O3S/c1-5-39(6-2)33(40)24-14-12-22(13-15-24)27-19-34-32-31(30(27)23-10-8-7-9-11-23)26-18-25(16-17-28(26)36-32)38(4)43(41,42)29-20-37(3)21-35-29/h7-21H,5-6H2,1-4H3,(H,34,36)
InChIKeyZWNXDYVQQLSYFR-UHFFFAOYSA-N
XLogP6.09
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide (CID 143364180) is N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is CCN(CC)C(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cn(C)cn5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
The InChIKey is ZWNXDYVQQLSYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3S/c1-5-39(6-2)33(40)24-14-12-22(13-15-24)27-19-34-32-31(30(27)23-10-8-7-9-11-23)26-18-25(16-17-28(26)36-32)38(4)43(41,42)29-20-37(3)21-35-29/h7-21H,5-6H2,1-4H3,(H,34,36).
What are the key properties of N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide?
N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide has a molecular weight of 592.73 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[6-[methyl-(1-methylimidazol-4-yl)sulfonylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide is sourced from PubChem (CID 143364180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).