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

C34H35N5O3S2 — CID 89385970

IUPACN-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-(dimethylamino)-N-methylpropanamide
SMILESCN(C)CCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)C5CC=CS5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C34H35N5O3S2/c1-37(2)19-18-30(40)38(3)25-14-12-23(13-15-25)28-22-35-34-33(32(28)24-9-6-5-7-10-24)27-21-26(16-17-29(27)36-34)39(4)44(41,42)31-11-8-20-43-31/h5-10,12-17,20-22,31H,11,18-19H2,1-4H3,(H,35,36)
InChIKeyXKVCNFFOOHFGAJ-UHFFFAOYSA-N
MW625.82 g/mol
LogP6.71
Rot. Bonds9

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

N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-(dimethylamino)-N-methylpropanamide (PubChem CID 89385970) has the molecular formula C34H35N5O3S2 and a molecular weight of 625.82 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]-3-(dimethylamino)-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-(dimethylamino)-N-methylpropanamide
PubChem CID89385970
Molecular FormulaC34H35N5O3S2
Molecular Weight625.82 g/mol
Exact Mass625.22
IUPAC NameN-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-(dimethylamino)-N-methylpropanamide
SMILESCN(C)CCC(=O)N(C)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)C5CC=CS5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C34H35N5O3S2/c1-37(2)19-18-30(40)38(3)25-14-12-23(13-15-25)28-22-35-34-33(32(28)24-9-6-5-7-10-24)27-21-26(16-17-29(27)36-34)39(4)44(41,42)31-11-8-20-43-31/h5-10,12-17,20-22,31H,11,18-19H2,1-4H3,(H,35,36)
InChIKeyXKVCNFFOOHFGAJ-UHFFFAOYSA-N
XLogP6.71
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 56.71
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]-3-(dimethylamino)-N-methylpropanamide 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]-3-(dimethylamino)-N-methylpropanamide?
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]-3-(dimethylamino)-N-methylpropanamide (CID 89385970) is N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-(dimethylamino)-N-methylpropanamide.
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]-3-(dimethylamino)-N-methylpropanamide?
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]-3-(dimethylamino)-N-methylpropanamide is CN(C)CCC(=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]-3-(dimethylamino)-N-methylpropanamide?
The InChIKey is XKVCNFFOOHFGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3S2/c1-37(2)19-18-30(40)38(3)25-14-12-23(13-15-25)28-22-35-34-33(32(28)24-9-6-5-7-10-24)27-21-26(16-17-29(27)36-34)39(4)44(41,42)31-11-8-20-43-31/h5-10,12-17,20-22,31H,11,18-19H2,1-4H3,(H,35,36).
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]-3-(dimethylamino)-N-methylpropanamide?
N-[4-[6-[2,3-dihydrothiophen-2-ylsulfonyl(methyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-3-(dimethylamino)-N-methylpropanamide has a molecular weight of 625.82 g/mol, XLogP of 6.71, 9 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]-3-(dimethylamino)-N-methylpropanamide is sourced from PubChem (CID 89385970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).