3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole

C27H31NO — CID 23330791

IUPAC3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole
SMILESC=CCc1c(OCc2ccccc2)ccc2c1C1CCN(CC3CCC3)C1=CC2
InChIInChI=1S/C27H31NO/c1-2-7-24-26(29-19-21-8-4-3-5-9-21)15-13-22-12-14-25-23(27(22)24)16-17-28(25)18-20-10-6-11-20/h2-5,8-9,13-15,20,23H,1,6-7,10-12,16-19H2
InChIKeyZEIBUGCUOMOVMH-UHFFFAOYSA-N
MW385.55 g/mol
LogP6.02
Rot. Bonds7

About 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole

3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole (PubChem CID 23330791) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole
PubChem CID23330791
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole
SMILESC=CCc1c(OCc2ccccc2)ccc2c1C1CCN(CC3CCC3)C1=CC2
InChIInChI=1S/C27H31NO/c1-2-7-24-26(29-19-21-8-4-3-5-9-21)15-13-22-12-14-25-23(27(22)24)16-17-28(25)18-20-10-6-11-20/h2-5,8-9,13-15,20,23H,1,6-7,10-12,16-19H2
InChIKeyZEIBUGCUOMOVMH-UHFFFAOYSA-N
XLogP6.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
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 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole?
The IUPAC name of 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole (CID 23330791) is 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole.
What is the SMILES notation for 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole?
The canonical SMILES for 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole is C=CCc1c(OCc2ccccc2)ccc2c1C1CCN(CC3CCC3)C1=CC2.
What is the InChIKey of 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole?
The InChIKey is ZEIBUGCUOMOVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO/c1-2-7-24-26(29-19-21-8-4-3-5-9-21)15-13-22-12-14-25-23(27(22)24)16-17-28(25)18-20-10-6-11-20/h2-5,8-9,13-15,20,23H,1,6-7,10-12,16-19H2.
What are the key properties of 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole?
3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole has a molecular weight of 385.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-8-phenylmethoxy-9-prop-2-enyl-1,2,5,9b-tetrahydrobenzo[e]indole is sourced from PubChem (CID 23330791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).