(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

C36H39N3O2 — CID 10119877

IUPAC(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
SMILESCc1cc(C)c2c3ccccc3n(Cc3ccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCCC4)cc3)c2n1
InChIInChI=1S/C36H39N3O2/c1-24-21-25(2)37-35-33(24)30-15-9-10-16-32(30)39(35)22-26-17-19-29(20-18-26)34(28-13-7-4-8-14-28)36(41)38-31(23-40)27-11-5-3-6-12-27/h3,5-6,9-12,15-21,28,31,34,40H,4,7-8,13-14,22-23H2,1-2H3,(H,38,41)/t31-,34-/m0/s1
InChIKeyAIXCJNLDYMXPEB-VBTAUBHQSA-N
MW545.73 g/mol
LogP7.37
Rot. Bonds8

About (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide (PubChem CID 10119877) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
PubChem CID10119877
Molecular FormulaC36H39N3O2
Molecular Weight545.73 g/mol
Exact Mass545.30
IUPAC Name(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
SMILESCc1cc(C)c2c3ccccc3n(Cc3ccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCCC4)cc3)c2n1
InChIInChI=1S/C36H39N3O2/c1-24-21-25(2)37-35-33(24)30-15-9-10-16-32(30)39(35)22-26-17-19-29(20-18-26)34(28-13-7-4-8-14-28)36(41)38-31(23-40)27-11-5-3-6-12-27/h3,5-6,9-12,15-21,28,31,34,40H,4,7-8,13-14,22-23H2,1-2H3,(H,38,41)/t31-,34-/m0/s1
InChIKeyAIXCJNLDYMXPEB-VBTAUBHQSA-N
XLogP7.37
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide with MolForge

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Related Compounds

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-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide
CID 59942167
2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 54565773
(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 142102968
(2S)-2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]acetamide
CID 10118385
(2S)-2-cyclopentyl-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 10189025
2-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(3-methyl-2,4-dioxo-6,7,8,9-tetrahydro-1H-pyrimido[5,4-b]indol-5-yl)methyl]phenyl]acetamide
CID 142035019
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The IUPAC name of (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) is (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The canonical SMILES for (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is Cc1cc(C)c2c3ccccc3n(Cc3ccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCCC4)cc3)c2n1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The InChIKey is AIXCJNLDYMXPEB-VBTAUBHQSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-24-21-25(2)37-35-33(24)30-15-9-10-16-32(30)39(35)22-26-17-19-29(20-18-26)34(28-13-7-4-8-14-28)36(41)38-31(23-40)27-11-5-3-6-12-27/h3,5-6,9-12,15-21,28,31,34,40H,4,7-8,13-14,22-23H2,1-2H3,(H,38,41)/t31-,34-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide has a molecular weight of 545.73 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is sourced from PubChem (CID 10119877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).