N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide

C35H37N5O3S2 — CID 89386025

IUPACN-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide
SMILESCN(C)CCCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)C5CC=CS5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H37N5O3S2/c1-38(2)20-8-12-31(41)39(3)26-16-14-24(15-17-26)29-23-36-35-34(33(29)25-10-6-5-7-11-25)28-22-27(18-19-30(28)37-35)40(4)45(42,43)32-13-9-21-44-32/h5-7,9-11,14-19,21-23,32H,8,12-13,20H2,1-4H3,(H,36,37)
InChIKeyFASAGCYGJHGHMK-UHFFFAOYSA-N
MW639.85 g/mol
LogP7.10
Rot. Bonds10

About N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide

N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide (PubChem CID 89386025) has the molecular formula C35H37N5O3S2 and a molecular weight of 639.85 g/mol. Its IUPAC name is N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide.

Molecular Properties

Compound NameN-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide
PubChem CID89386025
Molecular FormulaC35H37N5O3S2
Molecular Weight639.85 g/mol
Exact Mass639.23
IUPAC NameN-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide
SMILESCN(C)CCCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)C5CC=CS5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C35H37N5O3S2/c1-38(2)20-8-12-31(41)39(3)26-16-14-24(15-17-26)29-23-36-35-34(33(29)25-10-6-5-7-11-25)28-22-27(18-19-30(28)37-35)40(4)45(42,43)32-13-9-21-44-32/h5-7,9-11,14-19,21-23,32H,8,12-13,20H2,1-4H3,(H,36,37)
InChIKeyFASAGCYGJHGHMK-UHFFFAOYSA-N
XLogP7.10
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.85
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide?
The IUPAC name of N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide (CID 89386025) is N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide.
What is the SMILES notation for N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide?
The canonical SMILES for N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide is CN(C)CCCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)C5CC=CS5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide?
The InChIKey is FASAGCYGJHGHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3S2/c1-38(2)20-8-12-31(41)39(3)26-16-14-24(15-17-26)29-23-36-35-34(33(29)25-10-6-5-7-11-25)28-22-27(18-19-30(28)37-35)40(4)45(42,43)32-13-9-21-44-32/h5-7,9-11,14-19,21-23,32H,8,12-13,20H2,1-4H3,(H,36,37).
What are the key properties of N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide?
N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide has a molecular weight of 639.85 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-4-(dimethylamino)-N-methylbutanamide is sourced from PubChem (CID 89386025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).