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'}

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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).