1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

C16H18ClNO2 — CID 129076557

IUPAC1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCOc1cccc2c(O)cc3c(c12)C(C(C)Cl)CN3C
InChIInChI=1S/C16H18ClNO2/c1-9(17)11-8-18(2)12-7-13(19)10-5-4-6-14(20-3)16(10)15(11)12/h4-7,9,11,19H,8H2,1-3H3
InChIKeyWDFOHGWHNYNWQH-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.71
Rot. Bonds2

About 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 129076557) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID129076557
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCOc1cccc2c(O)cc3c(c12)C(C(C)Cl)CN3C
InChIInChI=1S/C16H18ClNO2/c1-9(17)11-8-18(2)12-7-13(19)10-5-4-6-14(20-3)16(10)15(11)12/h4-7,9,11,19H,8H2,1-3H3
InChIKeyWDFOHGWHNYNWQH-UHFFFAOYSA-N
XLogP3.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (CID 129076557) is 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is COc1cccc2c(O)cc3c(c12)C(C(C)Cl)CN3C.
What is the InChIKey of 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is WDFOHGWHNYNWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-9(17)11-8-18(2)12-7-13(19)10-5-4-6-14(20-3)16(10)15(11)12/h4-7,9,11,19H,8H2,1-3H3.
What are the key properties of 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 291.78 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-9-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 129076557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).