2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide

C36H29N5OS — CID 143364232

IUPAC2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide
SMILESCN(C(=O)Cn1ccnc1)c1ccc(-c2cnc3[nH]c4ccc(CSc5ccccc5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H29N5OS/c1-40(33(42)22-41-19-18-37-24-41)28-15-13-26(14-16-28)31-21-38-36-35(34(31)27-8-4-2-5-9-27)30-20-25(12-17-32(30)39-36)23-43-29-10-6-3-7-11-29/h2-21,24H,22-23H2,1H3,(H,38,39)
InChIKeyYDIOJPKWSVHFLY-UHFFFAOYSA-N
MW579.73 g/mol
LogP8.20
Rot. Bonds8

About 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide

2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide (PubChem CID 143364232) has the molecular formula C36H29N5OS and a molecular weight of 579.73 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide
PubChem CID143364232
Molecular FormulaC36H29N5OS
Molecular Weight579.73 g/mol
Exact Mass579.21
IUPAC Name2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide
SMILESCN(C(=O)Cn1ccnc1)c1ccc(-c2cnc3[nH]c4ccc(CSc5ccccc5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H29N5OS/c1-40(33(42)22-41-19-18-37-24-41)28-15-13-26(14-16-28)31-21-38-36-35(34(31)27-8-4-2-5-9-27)30-20-25(12-17-32(30)39-36)23-43-29-10-6-3-7-11-29/h2-21,24H,22-23H2,1H3,(H,38,39)
InChIKeyYDIOJPKWSVHFLY-UHFFFAOYSA-N
XLogP8.20
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide?
The IUPAC name of 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide (CID 143364232) is 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide.
What is the SMILES notation for 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide?
The canonical SMILES for 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide is CN(C(=O)Cn1ccnc1)c1ccc(-c2cnc3[nH]c4ccc(CSc5ccccc5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide?
The InChIKey is YDIOJPKWSVHFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5OS/c1-40(33(42)22-41-19-18-37-24-41)28-15-13-26(14-16-28)31-21-38-36-35(34(31)27-8-4-2-5-9-27)30-20-25(12-17-32(30)39-36)23-43-29-10-6-3-7-11-29/h2-21,24H,22-23H2,1H3,(H,38,39).
What are the key properties of 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide?
2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide has a molecular weight of 579.73 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-methyl-N-[4-[4-phenyl-6-(phenylsulfanylmethyl)-9H-pyrido[2,3-b]indol-3-yl]phenyl]acetamide is sourced from PubChem (CID 143364232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).