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

C15H16ClNO — CID 130458420

IUPAC1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCC(Cl)C1CN(C)c2cc(O)c3ccccc3c21
InChIInChI=1S/C15H16ClNO/c1-9(16)12-8-17(2)13-7-14(18)10-5-3-4-6-11(10)15(12)13/h3-7,9,12,18H,8H2,1-2H3
InChIKeyVWIRQDMUZQVHTO-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.71
Rot. Bonds1

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

1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 130458420) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID130458420
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCC(Cl)C1CN(C)c2cc(O)c3ccccc3c21
InChIInChI=1S/C15H16ClNO/c1-9(16)12-8-17(2)13-7-14(18)10-5-3-4-6-11(10)15(12)13/h3-7,9,12,18H,8H2,1-2H3
InChIKeyVWIRQDMUZQVHTO-UHFFFAOYSA-N
XLogP3.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (CID 130458420) is 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is CC(Cl)C1CN(C)c2cc(O)c3ccccc3c21.
What is the InChIKey of 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is VWIRQDMUZQVHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-9(16)12-8-17(2)13-7-14(18)10-5-3-4-6-11(10)15(12)13/h3-7,9,12,18H,8H2,1-2H3.
What are the key properties of 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 261.75 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 130458420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).