6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride

C23H21Cl2NO3 — CID 139809951

IUPAC6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride
SMILESCOc1cc(Cl)c2[n+](C)c3c(OCc4ccccc4)cccc3c-2cc1OC.[Cl-]
InChIInChI=1S/C23H21ClNO3.ClH/c1-25-22-17(12-20(26-2)21(27-3)13-18(22)24)16-10-7-11-19(23(16)25)28-14-15-8-5-4-6-9-15;/h4-13H,14H2,1-3H3;1H/q+1;/p-1
InChIKeyXMYCSSVVSQPDLP-UHFFFAOYSA-M
MW430.33 g/mol
LogP2.02
Rot. Bonds5

About 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride

6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride (PubChem CID 139809951) has the molecular formula C23H21Cl2NO3 and a molecular weight of 430.33 g/mol. Its IUPAC name is 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride.

Molecular Properties

Compound Name6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride
PubChem CID139809951
Molecular FormulaC23H21Cl2NO3
Molecular Weight430.33 g/mol
Exact Mass429.09
IUPAC Name6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride
SMILESCOc1cc(Cl)c2[n+](C)c3c(OCc4ccccc4)cccc3c-2cc1OC.[Cl-]
InChIInChI=1S/C23H21ClNO3.ClH/c1-25-22-17(12-20(26-2)21(27-3)13-18(22)24)16-10-7-11-19(23(16)25)28-14-15-8-5-4-6-9-15;/h4-13H,14H2,1-3H3;1H/q+1;/p-1
InChIKeyXMYCSSVVSQPDLP-UHFFFAOYSA-M
XLogP2.02
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium
CID 139809983
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813
4-chloro-6-methoxy-7-phenylmethoxyquinazoline
CID 10661998
1-methoxy-3-phenyl-2-phenylmethoxybenzene
CID 11994921
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
4-[(2-chlorophenoxy)methyl]-1,2-dimethoxybenzene
CID 64763618
5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate
CID 18968589
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208311
4-chloro-6-methoxy-7-phenylmethoxyquinolin-3-amine;ethane
CID 177004461

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride?
The IUPAC name of 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride (CID 139809951) is 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride.
What is the SMILES notation for 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride?
The canonical SMILES for 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride is COc1cc(Cl)c2[n+](C)c3c(OCc4ccccc4)cccc3c-2cc1OC.[Cl-].
What is the InChIKey of 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride?
The InChIKey is XMYCSSVVSQPDLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21ClNO3.ClH/c1-25-22-17(12-20(26-2)21(27-3)13-18(22)24)16-10-7-11-19(23(16)25)28-14-15-8-5-4-6-9-15;/h4-13H,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride?
6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride has a molecular weight of 430.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride is sourced from PubChem (CID 139809951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).