2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

C34H40N2O2 — CID 54565773

IUPAC2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
SMILESCc1c(C)n(Cc2ccc(C(C(=O)N[C@@H](CO)c3ccccc3)C3CCCCCC3)cc2)c2ccccc12
InChIInChI=1S/C34H40N2O2/c1-24-25(2)36(32-17-11-10-16-30(24)32)22-26-18-20-29(21-19-26)33(28-14-6-3-4-7-15-28)34(38)35-31(23-37)27-12-8-5-9-13-27/h5,8-13,16-21,28,31,33,37H,3-4,6-7,14-15,22-23H2,1-2H3,(H,35,38)/t31-,33?/m0/s1
InChIKeyZTSAFFKMTYMGRT-MOJIJOCKSA-N
MW508.71 g/mol
LogP7.21
Rot. Bonds8

About 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide (PubChem CID 54565773) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
PubChem CID54565773
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC Name2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
SMILESCc1c(C)n(Cc2ccc(C(C(=O)N[C@@H](CO)c3ccccc3)C3CCCCCC3)cc2)c2ccccc12
InChIInChI=1S/C34H40N2O2/c1-24-25(2)36(32-17-11-10-16-30(24)32)22-26-18-20-29(21-19-26)33(28-14-6-3-4-7-15-28)34(38)35-31(23-37)27-12-8-5-9-13-27/h5,8-13,16-21,28,31,33,37H,3-4,6-7,14-15,22-23H2,1-2H3,(H,35,38)/t31-,33?/m0/s1
InChIKeyZTSAFFKMTYMGRT-MOJIJOCKSA-N
XLogP7.21
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The IUPAC name of 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide (CID 54565773) is 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide.
What is the SMILES notation for 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The canonical SMILES for 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is Cc1c(C)n(Cc2ccc(C(C(=O)N[C@@H](CO)c3ccccc3)C3CCCCCC3)cc2)c2ccccc12.
What is the InChIKey of 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
The InChIKey is ZTSAFFKMTYMGRT-MOJIJOCKSA-N. The full InChI is InChI=1S/C34H40N2O2/c1-24-25(2)36(32-17-11-10-16-30(24)32)22-26-18-20-29(21-19-26)33(28-14-6-3-4-7-15-28)34(38)35-31(23-37)27-12-8-5-9-13-27/h5,8-13,16-21,28,31,33,37H,3-4,6-7,14-15,22-23H2,1-2H3,(H,35,38)/t31-,33?/m0/s1.
What are the key properties of 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide?
2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide has a molecular weight of 508.71 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-[4-[(2,3-dimethylindol-1-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide is sourced from PubChem (CID 54565773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).