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

C16H18ClNO — CID 130468331

IUPAC1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCc1cccc2c(O)cc3c(c12)C(C(C)Cl)CN3C
InChIInChI=1S/C16H18ClNO/c1-9-5-4-6-11-14(19)7-13-16(15(9)11)12(10(2)17)8-18(13)3/h4-7,10,12,19H,8H2,1-3H3
InChIKeyZQUYWKLATKLQEZ-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.01
Rot. Bonds1

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

1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 130468331) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID130468331
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCc1cccc2c(O)cc3c(c12)C(C(C)Cl)CN3C
InChIInChI=1S/C16H18ClNO/c1-9-5-4-6-11-14(19)7-13-16(15(9)11)12(10(2)17)8-18(13)3/h4-7,10,12,19H,8H2,1-3H3
InChIKeyZQUYWKLATKLQEZ-UHFFFAOYSA-N
XLogP4.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.01
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)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol (CID 130468331) is 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol is Cc1cccc2c(O)cc3c(c12)C(C(C)Cl)CN3C.
What is the InChIKey of 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is ZQUYWKLATKLQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-9-5-4-6-11-14(19)7-13-16(15(9)11)12(10(2)17)8-18(13)3/h4-7,10,12,19H,8H2,1-3H3.
What are the key properties of 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol?
1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 275.78 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 130468331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).