5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole

C21H25N — CID 142355577

IUPAC5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
SMILESCC12CCCCCC1(C)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C21H25N/c1-20-15-9-4-10-16-21(20,2)22(17-11-5-3-6-12-17)19-14-8-7-13-18(19)20/h3,5-8,11-14H,4,9-10,15-16H2,1-2H3
InChIKeyNWBYYVXLLKOKHG-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.82
Rot. Bonds1

About 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole

5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole (PubChem CID 142355577) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole.

Molecular Properties

Compound Name5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
PubChem CID142355577
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
SMILESCC12CCCCCC1(C)N(c1ccccc1)c1ccccc12
InChIInChI=1S/C21H25N/c1-20-15-9-4-10-16-21(20,2)22(17-11-5-3-6-12-17)19-14-8-7-13-18(19)20/h3,5-8,11-14H,4,9-10,15-16H2,1-2H3
InChIKeyNWBYYVXLLKOKHG-UHFFFAOYSA-N
XLogP5.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2,3-Dihydro-N,3-dimethyl-1-phenyl-1H-indole-3-propanamine
CID 31707
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CID 594839
1-Ethyl-3,3-dimethyl-2-methylidene-2,3-dihydro-1H-indole
CID 12524872
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CID 12801592
1'-Methyl-1-phenylspiro[indoline-3,4'-piperidine]
CID 12801593
1-[3-(2,3-dihydroindol-1-yl)phenyl]-N,N-dimethylmethanamine
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9,9-Dimethylcarbazol-9-ium
CID 18721194
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CID 103888

Frequently Asked Questions

What is the IUPAC name of 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The IUPAC name of 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole (CID 142355577) is 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole.
What is the SMILES notation for 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The canonical SMILES for 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole is CC12CCCCCC1(C)N(c1ccccc1)c1ccccc12.
What is the InChIKey of 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The InChIKey is NWBYYVXLLKOKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-20-15-9-4-10-16-21(20,2)22(17-11-5-3-6-12-17)19-14-8-7-13-18(19)20/h3,5-8,11-14H,4,9-10,15-16H2,1-2H3.
What are the key properties of 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole has a molecular weight of 291.44 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole is sourced from PubChem (CID 142355577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).