6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium

C17H17ClNO2+ — CID 139809983

IUPAC6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium
SMILESCCOc1cc(Cl)c2[n+](C)c3ccccc3c-2cc1OC
InChIInChI=1S/C17H17ClNO2/c1-4-21-16-10-13(18)17-12(9-15(16)20-3)11-7-5-6-8-14(11)19(17)2/h5-10H,4H2,1-3H3/q+1
InChIKeyYICOPKRFWJYQBV-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.83
Rot. Bonds3

About 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium

6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium (PubChem CID 139809983) has the molecular formula C17H17ClNO2+ and a molecular weight of 302.78 g/mol. Its IUPAC name is 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium.

Molecular Properties

Compound Name6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium
PubChem CID139809983
Molecular FormulaC17H17ClNO2+
Molecular Weight302.78 g/mol
Exact Mass302.09
IUPAC Name6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium
SMILESCCOc1cc(Cl)c2[n+](C)c3ccccc3c-2cc1OC
InChIInChI=1S/C17H17ClNO2/c1-4-21-16-10-13(18)17-12(9-15(16)20-3)11-7-5-6-8-14(11)19(17)2/h5-10H,4H2,1-3H3/q+1
InChIKeyYICOPKRFWJYQBV-UHFFFAOYSA-N
XLogP3.83
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride
CID 10829802
6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride
CID 139809951
6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium
CID 139810082
2,4-diethoxy-1-methylquinolin-1-ium
CID 10158034
2-chloro-4-ethoxynaphthalen-1-ol
CID 121473034
4-methoxy-1,2-dimethylquinolin-1-ium
CID 3299774
N-(2-chloro-4,5-dimethoxyphenyl)-2-ethoxybenzamide
CID 30804314
1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione
CID 141186544
(5-chloro-2-methoxyphenyl)-(2-ethoxyphenyl)methanone
CID 79020316
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
1,4-dimethoxy-2-(2,4,6-triethoxyphenyl)naphthalene
CID 102225151
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium?
The IUPAC name of 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium (CID 139809983) is 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium.
What is the SMILES notation for 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium?
The canonical SMILES for 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium is CCOc1cc(Cl)c2[n+](C)c3ccccc3c-2cc1OC.
What is the InChIKey of 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium?
The InChIKey is YICOPKRFWJYQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClNO2/c1-4-21-16-10-13(18)17-12(9-15(16)20-3)11-7-5-6-8-14(11)19(17)2/h5-10H,4H2,1-3H3/q+1.
What are the key properties of 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium?
6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium has a molecular weight of 302.78 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium is sourced from PubChem (CID 139809983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).