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

C35H37N3O2 — CID 142102968

IUPAC(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
SMILESCCc1ccnc2c1c1ccccc1n2Cc1ccc([C@@H](C(=O)N[C@@H](CO)c2ccccc2)C2CCCC2)cc1
InChIInChI=1S/C35H37N3O2/c1-2-25-20-21-36-34-33(25)29-14-8-9-15-31(29)38(34)22-24-16-18-28(19-17-24)32(27-12-6-7-13-27)35(40)37-30(23-39)26-10-4-3-5-11-26/h3-5,8-11,14-21,27,30,32,39H,2,6-7,12-13,22-23H2,1H3,(H,37,40)/t30-,32-/m0/s1
InChIKeyULQFUAODICXPFC-CDZUIXILSA-N
MW531.70 g/mol
LogP6.92
Rot. Bonds9

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

(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide (PubChem CID 142102968) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
PubChem CID142102968
Molecular FormulaC35H37N3O2
Molecular Weight531.70 g/mol
Exact Mass531.29
IUPAC Name(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
SMILESCCc1ccnc2c1c1ccccc1n2Cc1ccc([C@@H](C(=O)N[C@@H](CO)c2ccccc2)C2CCCC2)cc1
InChIInChI=1S/C35H37N3O2/c1-2-25-20-21-36-34-33(25)29-14-8-9-15-31(29)38(34)22-24-16-18-28(19-17-24)32(27-12-6-7-13-27)35(40)37-30(23-39)26-10-4-3-5-11-26/h3-5,8-11,14-21,27,30,32,39H,2,6-7,12-13,22-23H2,1H3,(H,37,40)/t30-,32-/m0/s1
InChIKeyULQFUAODICXPFC-CDZUIXILSA-N
XLogP6.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(2-methylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetamide
CID 10279530
(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
2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 54565773
(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-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]acetamide
CID 10118385
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-2-[4-[[1,3-dimethyl-8-(3-methylphenyl)-2,6-dioxopurin-7-yl]methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 10189025
(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide
CID 59942167
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
2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-2-[4-(pyrimido[4,5-b]indol-9-ylmethyl)phenyl]acetamide
CID 142034957
(2S)-2-cyclopentyl-2-phenyl-N-[(1R)-2-phenyl-1-(4-phenylphenyl)ethyl]acetamide
CID 95180846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The IUPAC name of (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide (CID 142102968) is (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.
What is the SMILES notation for (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The canonical SMILES for (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is CCc1ccnc2c1c1ccccc1n2Cc1ccc([C@@H](C(=O)N[C@@H](CO)c2ccccc2)C2CCCC2)cc1.
What is the InChIKey of (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The InChIKey is ULQFUAODICXPFC-CDZUIXILSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-2-25-20-21-36-34-33(25)29-14-8-9-15-31(29)38(34)22-24-16-18-28(19-17-24)32(27-12-6-7-13-27)35(40)37-30(23-39)26-10-4-3-5-11-26/h3-5,8-11,14-21,27,30,32,39H,2,6-7,12-13,22-23H2,1H3,(H,37,40)/t30-,32-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
(2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide has a molecular weight of 531.70 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-[4-[(4-ethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is sourced from PubChem (CID 142102968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).