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'}

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Related Compounds

1-(1-chloroethyl)-3,9-dimethyl-1,2-dihydrobenzo[e]indol-5-ol
CID 130468331
1-(1-chloroethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
CID 130458420
3-tert-butyl-1-(1-chloropropyl)-9-methoxy-1,2-dihydrobenzo[e]indol-5-ol
CID 76778687
1-(4-methoxy-1-methyl-2,3-dihydroindol-3-yl)ethanol
CID 117200379
(1S)-8-tert-butyl-1-(dichloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
CID 90083455
(1S)-3-tert-butyl-1-[(1R)-1-chloropropyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-ol
CID 58408781
(1S)-1-[(1R)-1-chloroethyl]-2,3-dihydro-1H-benzo[e]indol-5-ol
CID 121478853
(1S)-3-tert-butyl-1-(chloromethyl)-9-ethoxy-1,2-dihydrobenzo[e]indol-5-ol
CID 58408975
4-methoxy-1-methyl-3-prop-1-en-2-yl-2,3-dihydroindole
CID 162418568
8-methoxy-4-methyl-2-propan-2-yl-2,3-dihydro-1H-quinoxaline
CID 84623745
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-1-(2-methoxyethyl)triazole-4-carboxamide
CID 130464700
5-methoxy-3-(trifluoromethyl)naphthalen-1-ol
CID 90487582

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).