prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

C18H20BrNO2 — CID 66756772

IUPACprop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESC=CCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C18H20BrNO2/c1-2-10-22-18(21)13-8-9-14-15(11-13)20-17(19)16(14)12-6-4-3-5-7-12/h2,8-9,11-12,20H,1,3-7,10H2
InChIKeyZWXRTWSSCBCTCX-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.32
Rot. Bonds4

About prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 66756772) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID66756772
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Nameprop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESC=CCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C18H20BrNO2/c1-2-10-22-18(21)13-8-9-14-15(11-13)20-17(19)16(14)12-6-4-3-5-7-12/h2,8-9,11-12,20H,1,3-7,10H2
InChIKeyZWXRTWSSCBCTCX-UHFFFAOYSA-N
XLogP5.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.32
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 prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (CID 66756772) is prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is C=CCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.
What is the InChIKey of prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is ZWXRTWSSCBCTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-2-10-22-18(21)13-8-9-14-15(11-13)20-17(19)16(14)12-6-4-3-5-7-12/h2,8-9,11-12,20H,1,3-7,10H2.
What are the key properties of prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 362.27 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 66756772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).