methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate

C24H33NO2 — CID 46831975

IUPACmethyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
SMILESCOC(=O)CC[C@@H]1C(=C(C)C)CC[C@@H](C)[C@@]1(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H33NO2/c1-16(2)19-11-10-17(3)24(4,21(19)12-13-23(26)27-5)14-18-15-25-22-9-7-6-8-20(18)22/h6-9,15,17,21,25H,10-14H2,1-5H3/t17-,21-,24-/m1/s1
InChIKeyWEVPJDIZBLFOEP-NYQDVAGCSA-N
MW367.53 g/mol
LogP6.05
Rot. Bonds5

About methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate

methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate (PubChem CID 46831975) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
PubChem CID46831975
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Namemethyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate
SMILESCOC(=O)CC[C@@H]1C(=C(C)C)CC[C@@H](C)[C@@]1(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H33NO2/c1-16(2)19-11-10-17(3)24(4,21(19)12-13-23(26)27-5)14-18-15-25-22-9-7-6-8-20(18)22/h6-9,15,17,21,25H,10-14H2,1-5H3/t17-,21-,24-/m1/s1
InChIKeyWEVPJDIZBLFOEP-NYQDVAGCSA-N
XLogP6.05
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
The IUPAC name of methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate (CID 46831975) is methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
The canonical SMILES for methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate is COC(=O)CC[C@@H]1C(=C(C)C)CC[C@@H](C)[C@@]1(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
The InChIKey is WEVPJDIZBLFOEP-NYQDVAGCSA-N. The full InChI is InChI=1S/C24H33NO2/c1-16(2)19-11-10-17(3)24(4,21(19)12-13-23(26)27-5)14-18-15-25-22-9-7-6-8-20(18)22/h6-9,15,17,21,25H,10-14H2,1-5H3/t17-,21-,24-/m1/s1.
What are the key properties of methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate?
methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate has a molecular weight of 367.53 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoate is sourced from PubChem (CID 46831975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).