1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol

C18H21Cl2NO — CID 149315195

IUPAC1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol
SMILESCC(C)C(C)N1CC(C(Cl)Cl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C18H21Cl2NO/c1-10(2)11(3)21-9-14(18(19)20)17-13-7-5-4-6-12(13)16(22)8-15(17)21/h4-8,10-11,14,18,22H,9H2,1-3H3
InChIKeyXZJDMHBAHOEHHB-UHFFFAOYSA-N
MW338.28 g/mol
LogP5.30
Rot. Bonds3

About 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol

1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 149315195) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID149315195
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC Name1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol
SMILESCC(C)C(C)N1CC(C(Cl)Cl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C18H21Cl2NO/c1-10(2)11(3)21-9-14(18(19)20)17-13-7-5-4-6-12(13)16(22)8-15(17)21/h4-8,10-11,14,18,22H,9H2,1-3H3
InChIKeyXZJDMHBAHOEHHB-UHFFFAOYSA-N
XLogP5.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 55.30
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-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol (CID 149315195) is 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol is CC(C)C(C)N1CC(C(Cl)Cl)c2c1cc(O)c1ccccc21.
What is the InChIKey of 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is XZJDMHBAHOEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c1-10(2)11(3)21-9-14(18(19)20)17-13-7-5-4-6-12(13)16(22)8-15(17)21/h4-8,10-11,14,18,22H,9H2,1-3H3.
What are the key properties of 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol?
1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 338.28 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-3-(3-methylbutan-2-yl)-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 149315195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).