3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole

C23H27NO3 — CID 134143908

IUPAC3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole
SMILESCOc1cc(C2=CCCCc3c2ccc2c3CCN2C)cc(OC)c1OC
InChIInChI=1S/C23H27NO3/c1-24-12-11-19-17-8-6-5-7-16(18(17)9-10-20(19)24)15-13-21(25-2)23(27-4)22(14-15)26-3/h7,9-10,13-14H,5-6,8,11-12H2,1-4H3
InChIKeyAXRIDBBPNAYKEZ-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.47
Rot. Bonds4

About 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole

3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole (PubChem CID 134143908) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole.

Molecular Properties

Compound Name3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole
PubChem CID134143908
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole
SMILESCOc1cc(C2=CCCCc3c2ccc2c3CCN2C)cc(OC)c1OC
InChIInChI=1S/C23H27NO3/c1-24-12-11-19-17-8-6-5-7-16(18(17)9-10-20(19)24)15-13-21(25-2)23(27-4)22(14-15)26-3/h7,9-10,13-14H,5-6,8,11-12H2,1-4H3
InChIKeyAXRIDBBPNAYKEZ-UHFFFAOYSA-N
XLogP4.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole?
The IUPAC name of 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole (CID 134143908) is 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole.
What is the SMILES notation for 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole?
The canonical SMILES for 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole is COc1cc(C2=CCCCc3c2ccc2c3CCN2C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole?
The InChIKey is AXRIDBBPNAYKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-24-12-11-19-17-8-6-5-7-16(18(17)9-10-20(19)24)15-13-21(25-2)23(27-4)22(14-15)26-3/h7,9-10,13-14H,5-6,8,11-12H2,1-4H3.
What are the key properties of 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole?
3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole has a molecular weight of 365.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(3,4,5-trimethoxyphenyl)-2,8,9,10-tetrahydro-1H-cyclohepta[e]indole is sourced from PubChem (CID 134143908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).