6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole

C22H25NO3 — CID 134143066

IUPAC6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole
SMILESCOc1cc(C2=CCCCc3c2ccc2c3CCN2)cc(OC)c1OC
InChIInChI=1S/C22H25NO3/c1-24-20-12-14(13-21(25-2)22(20)26-3)15-6-4-5-7-16-17(15)8-9-19-18(16)10-11-23-19/h6,8-9,12-13,23H,4-5,7,10-11H2,1-3H3
InChIKeyYQJCTVZJZMYEDJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.45
Rot. Bonds4

About 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole

6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole (PubChem CID 134143066) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole.

Molecular Properties

Compound Name6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole
PubChem CID134143066
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole
SMILESCOc1cc(C2=CCCCc3c2ccc2c3CCN2)cc(OC)c1OC
InChIInChI=1S/C22H25NO3/c1-24-20-12-14(13-21(25-2)22(20)26-3)15-6-4-5-7-16-17(15)8-9-19-18(16)10-11-23-19/h6,8-9,12-13,23H,4-5,7,10-11H2,1-3H3
InChIKeyYQJCTVZJZMYEDJ-UHFFFAOYSA-N
XLogP4.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole?
The IUPAC name of 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole (CID 134143066) is 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole.
What is the SMILES notation for 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole?
The canonical SMILES for 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole is COc1cc(C2=CCCCc3c2ccc2c3CCN2)cc(OC)c1OC.
What is the InChIKey of 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole?
The InChIKey is YQJCTVZJZMYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-24-20-12-14(13-21(25-2)22(20)26-3)15-6-4-5-7-16-17(15)8-9-19-18(16)10-11-23-19/h6,8-9,12-13,23H,4-5,7,10-11H2,1-3H3.
What are the key properties of 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole?
6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole has a molecular weight of 351.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trimethoxyphenyl)-1,2,3,8,9,10-hexahydrocyclohepta[e]indole is sourced from PubChem (CID 134143066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).