3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol

C20H26ClNO2 — CID 76778687

IUPAC3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol
SMILESCCC(Cl)C1CN(C(C)(C)C)c2cc(O)c3cccc(OC)c3c21
InChIInChI=1S/C20H26ClNO2/c1-6-14(21)13-11-22(20(2,3)4)15-10-16(23)12-8-7-9-17(24-5)19(12)18(13)15/h7-10,13-14,23H,6,11H2,1-5H3
InChIKeyCFVOYQSXFAXMMF-UHFFFAOYSA-N
MW347.89 g/mol
LogP5.27
Rot. Bonds3

About 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol

3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 76778687) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Name3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID76778687
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol
SMILESCCC(Cl)C1CN(C(C)(C)C)c2cc(O)c3cccc(OC)c3c21
InChIInChI=1S/C20H26ClNO2/c1-6-14(21)13-11-22(20(2,3)4)15-10-16(23)12-8-7-9-17(24-5)19(12)18(13)15/h7-10,13-14,23H,6,11H2,1-5H3
InChIKeyCFVOYQSXFAXMMF-UHFFFAOYSA-N
XLogP5.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol (CID 76778687) is 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol is CCC(Cl)C1CN(C(C)(C)C)c2cc(O)c3cccc(OC)c3c21.
What is the InChIKey of 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is CFVOYQSXFAXMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-6-14(21)13-11-22(20(2,3)4)15-10-16(23)12-8-7-9-17(24-5)19(12)18(13)15/h7-10,13-14,23H,6,11H2,1-5H3.
What are the key properties of 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol?
3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 347.89 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 76778687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).