N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide

C36H37N5O2S2 — CID 143364315

IUPACN-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
SMILESC=C(CCCN(C)C)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H37N5O2S2/c1-25(11-9-21-39(2)3)40(4)28-17-15-26(16-18-28)31-24-37-36-35(34(31)27-12-7-6-8-13-27)30-23-29(19-20-32(30)38-36)41(5)45(42,43)33-14-10-22-44-33/h6-8,10,12-20,22-24H,1,9,11,21H2,2-5H3,(H,37,38)
InChIKeyLPEXDCBVHAFYQB-UHFFFAOYSA-N
MW635.86 g/mol
LogP8.23
Rot. Bonds11

About N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide

N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 143364315) has the molecular formula C36H37N5O2S2 and a molecular weight of 635.86 g/mol. Its IUPAC name is N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
PubChem CID143364315
Molecular FormulaC36H37N5O2S2
Molecular Weight635.86 g/mol
Exact Mass635.24
IUPAC NameN-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
SMILESC=C(CCCN(C)C)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H37N5O2S2/c1-25(11-9-21-39(2)3)40(4)28-17-15-26(16-18-28)31-24-37-36-35(34(31)27-12-7-6-8-13-27)30-23-29(19-20-32(30)38-36)41(5)45(42,43)33-14-10-22-44-33/h6-8,10,12-20,22-24H,1,9,11,21H2,2-5H3,(H,37,38)
InChIKeyLPEXDCBVHAFYQB-UHFFFAOYSA-N
XLogP8.23
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (CID 143364315) is N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is C=C(CCCN(C)C)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is LPEXDCBVHAFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O2S2/c1-25(11-9-21-39(2)3)40(4)28-17-15-26(16-18-28)31-24-37-36-35(34(31)27-12-7-6-8-13-27)30-23-29(19-20-32(30)38-36)41(5)45(42,43)33-14-10-22-44-33/h6-8,10,12-20,22-24H,1,9,11,21H2,2-5H3,(H,37,38).
What are the key properties of N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 635.86 g/mol, XLogP of 8.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(dimethylamino)pent-1-en-2-yl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 143364315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).