N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide

C40H35N3O3S2 — CID 143364252

IUPACN-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)CCCOc1ccccc1
InChIInChI=1S/C40H35N3O3S2/c1-43(48(45)25-11-24-46-33-14-7-3-8-15-33)32-21-19-30(20-22-32)36-27-41-40-39(38(36)31-12-5-2-6-13-31)35-26-29(18-23-37(35)42-40)28-47(44)34-16-9-4-10-17-34/h2-10,12-23,26-27H,11,24-25,28H2,1H3,(H,41,42)
InChIKeyNDVZSRRWWSQUHG-UHFFFAOYSA-N
MW669.87 g/mol
LogP8.93
Rot. Bonds12

About N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide

N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide (PubChem CID 143364252) has the molecular formula C40H35N3O3S2 and a molecular weight of 669.87 g/mol. Its IUPAC name is N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide.

Molecular Properties

Compound NameN-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide
PubChem CID143364252
Molecular FormulaC40H35N3O3S2
Molecular Weight669.87 g/mol
Exact Mass669.21
IUPAC NameN-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)CCCOc1ccccc1
InChIInChI=1S/C40H35N3O3S2/c1-43(48(45)25-11-24-46-33-14-7-3-8-15-33)32-21-19-30(20-22-32)36-27-41-40-39(38(36)31-12-5-2-6-13-31)35-26-29(18-23-37(35)42-40)28-47(44)34-16-9-4-10-17-34/h2-10,12-23,26-27H,11,24-25,28H2,1H3,(H,41,42)
InChIKeyNDVZSRRWWSQUHG-UHFFFAOYSA-N
XLogP8.93
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 72194541
CID 72194541
CID 90013773
CID 90013773
CID 135059958
CID 135059958
CID 72195195
CID 72195195
CID 72194805
CID 72194805
CID 118537735
CID 118537735
CID 15723652
CID 15723652
CID 44185534
CID 44185534
CID 58137187
CID 58137187
CID 68640628
CID 68640628
CID 68640629
CID 68640629
CID 68641073
CID 68641073

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide?
The IUPAC name of N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide (CID 143364252) is N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide.
What is the SMILES notation for N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide?
The canonical SMILES for N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide is CN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1)S(=O)CCCOc1ccccc1.
What is the InChIKey of N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide?
The InChIKey is NDVZSRRWWSQUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O3S2/c1-43(48(45)25-11-24-46-33-14-7-3-8-15-33)32-21-19-30(20-22-32)36-27-41-40-39(38(36)31-12-5-2-6-13-31)35-26-29(18-23-37(35)42-40)28-47(44)34-16-9-4-10-17-34/h2-10,12-23,26-27H,11,24-25,28H2,1H3,(H,41,42).
What are the key properties of N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide?
N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide has a molecular weight of 669.87 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(benzenesulfinylmethyl)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-phenoxypropane-1-sulfinamide is sourced from PubChem (CID 143364252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).