(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide

C35H35N3O — CID 59942167

IUPAC(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide
SMILESC=C(NC(=O)[C@H](c1ccc(Cn2c3ccccc3c3c(C)cc(C)nc32)cc1)C1CCCC1)c1ccccc1
InChIInChI=1S/C35H35N3O/c1-23-21-24(2)36-34-32(23)30-15-9-10-16-31(30)38(34)22-26-17-19-29(20-18-26)33(28-13-7-8-14-28)35(39)37-25(3)27-11-5-4-6-12-27/h4-6,9-12,15-21,28,33H,3,7-8,13-14,22H2,1-2H3,(H,37,39)/t33-/m0/s1
InChIKeyRNOQHMKOGSAUHP-XIFFEERXSA-N
MW513.69 g/mol
LogP7.92
Rot. Bonds7

About (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide

(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide (PubChem CID 59942167) has the molecular formula C35H35N3O and a molecular weight of 513.69 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide
PubChem CID59942167
Molecular FormulaC35H35N3O
Molecular Weight513.69 g/mol
Exact Mass513.28
IUPAC Name(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide
SMILESC=C(NC(=O)[C@H](c1ccc(Cn2c3ccccc3c3c(C)cc(C)nc32)cc1)C1CCCC1)c1ccccc1
InChIInChI=1S/C35H35N3O/c1-23-21-24(2)36-34-32(23)30-15-9-10-16-31(30)38(34)22-26-17-19-29(20-18-26)33(28-13-7-8-14-28)35(39)37-25(3)27-11-5-4-6-12-27/h4-6,9-12,15-21,28,33H,3,7-8,13-14,22H2,1-2H3,(H,37,39)/t33-/m0/s1
InChIKeyRNOQHMKOGSAUHP-XIFFEERXSA-N
XLogP7.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 10119877
actinium;[4-[1-[[2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetyl]amino]-2-hydroxyethyl]phenyl]azanide
CID 22896621
(2S)-2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[[2-methyl-4-(trifluoromethyl)pyrido[2,3-b]indol-9-yl]methyl]phenyl]acetamide
CID 10188596
(2S)-2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(2-methylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetamide
CID 10279530
2-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(4-methylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetamide
CID 142034937
(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 142102968
3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide
CID 10393584
2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
CID 22896608
2-cyclopentyl-N-methyl-2-[4-[(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)methyl]phenyl]acetamide
CID 20662692
2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 54565773
2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide
CID 142034957
3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
CID 10100229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide?
The IUPAC name of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide (CID 59942167) is (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide.
What is the SMILES notation for (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide?
The canonical SMILES for (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide is C=C(NC(=O)[C@H](c1ccc(Cn2c3ccccc3c3c(C)cc(C)nc32)cc1)C1CCCC1)c1ccccc1.
What is the InChIKey of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide?
The InChIKey is RNOQHMKOGSAUHP-XIFFEERXSA-N. The full InChI is InChI=1S/C35H35N3O/c1-23-21-24(2)36-34-32(23)30-15-9-10-16-31(30)38(34)22-26-17-19-29(20-18-26)33(28-13-7-8-14-28)35(39)37-25(3)27-11-5-4-6-12-27/h4-6,9-12,15-21,28,33H,3,7-8,13-14,22H2,1-2H3,(H,37,39)/t33-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide?
(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide has a molecular weight of 513.69 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide is sourced from PubChem (CID 59942167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).