methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate

C24H27NO2 — CID 70430686

IUPACmethyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
SMILESCC[C@]1(CC(=O)OC)CCC(Cc2ccccc2)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H27NO2/c1-3-24(16-21(26)27-2)14-13-18(15-17-9-5-4-6-10-17)22-19-11-7-8-12-20(19)25-23(22)24/h4-12,18,25H,3,13-16H2,1-2H3/t18?,24-/m1/s1
InChIKeyVELRLKCWNAHQRJ-VCUSLETLSA-N
MW361.49 g/mol
LogP5.50
Rot. Bonds5

About methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate

methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate (PubChem CID 70430686) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
PubChem CID70430686
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namemethyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
SMILESCC[C@]1(CC(=O)OC)CCC(Cc2ccccc2)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H27NO2/c1-3-24(16-21(26)27-2)14-13-18(15-17-9-5-4-6-10-17)22-19-11-7-8-12-20(19)25-23(22)24/h4-12,18,25H,3,13-16H2,1-2H3/t18?,24-/m1/s1
InChIKeyVELRLKCWNAHQRJ-VCUSLETLSA-N
XLogP5.50
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate (CID 70430686) is methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate is CC[C@]1(CC(=O)OC)CCC(Cc2ccccc2)c2c1[nH]c1ccccc21.
What is the InChIKey of methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate?
The InChIKey is VELRLKCWNAHQRJ-VCUSLETLSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-24(16-21(26)27-2)14-13-18(15-17-9-5-4-6-10-17)22-19-11-7-8-12-20(19)25-23(22)24/h4-12,18,25H,3,13-16H2,1-2H3/t18?,24-/m1/s1.
What are the key properties of methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate?
methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate has a molecular weight of 361.49 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate is sourced from PubChem (CID 70430686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).