2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole

C22H31N — CID 138741409

IUPAC2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole
SMILESCCCCCN1c2ccc3ccccc3c2C(C)(C)C1(C)CC
InChIInChI=1S/C22H31N/c1-6-8-11-16-23-19-15-14-17-12-9-10-13-18(17)20(19)21(3,4)22(23,5)7-2/h9-10,12-15H,6-8,11,16H2,1-5H3
InChIKeySAORQOJFLNVLPC-UHFFFAOYSA-N
MW309.50 g/mol
LogP6.30
Rot. Bonds5

About 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole

2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole (PubChem CID 138741409) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole.

Molecular Properties

Compound Name2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole
PubChem CID138741409
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole
SMILESCCCCCN1c2ccc3ccccc3c2C(C)(C)C1(C)CC
InChIInChI=1S/C22H31N/c1-6-8-11-16-23-19-15-14-17-12-9-10-13-18(17)20(19)21(3,4)22(23,5)7-2/h9-10,12-15H,6-8,11,16H2,1-5H3
InChIKeySAORQOJFLNVLPC-UHFFFAOYSA-N
XLogP6.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole?
The IUPAC name of 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole (CID 138741409) is 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole.
What is the SMILES notation for 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole?
The canonical SMILES for 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole is CCCCCN1c2ccc3ccccc3c2C(C)(C)C1(C)CC.
What is the InChIKey of 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole?
The InChIKey is SAORQOJFLNVLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N/c1-6-8-11-16-23-19-15-14-17-12-9-10-13-18(17)20(19)21(3,4)22(23,5)7-2/h9-10,12-15H,6-8,11,16H2,1-5H3.
What are the key properties of 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole?
2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole has a molecular weight of 309.50 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole is sourced from PubChem (CID 138741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).