10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole

C22H31N — CID 123542412

IUPAC10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole
SMILESCC(C)C(CC(C)(C)C)C1=C2C(=NC3C=CC=CC23)C=CCC1
InChIInChI=1S/C22H31N/c1-15(2)18(14-22(3,4)5)16-10-6-9-13-20-21(16)17-11-7-8-12-19(17)23-20/h7-9,11-13,15,17-19H,6,10,14H2,1-5H3
InChIKeyVWHJCMSHFCGODF-UHFFFAOYSA-N
MW309.50 g/mol
LogP5.91
Rot. Bonds3

About 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole

10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole (PubChem CID 123542412) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole.

Molecular Properties

Compound Name10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole
PubChem CID123542412
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole
SMILESCC(C)C(CC(C)(C)C)C1=C2C(=NC3C=CC=CC23)C=CCC1
InChIInChI=1S/C22H31N/c1-15(2)18(14-22(3,4)5)16-10-6-9-13-20-21(16)17-11-7-8-12-19(17)23-20/h7-9,11-13,15,17-19H,6,10,14H2,1-5H3
InChIKeyVWHJCMSHFCGODF-UHFFFAOYSA-N
XLogP5.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole
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5-[(E)-but-1-enyl]-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
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(3aS,9aR,9bR)-6,9a-dimethyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
CID 10965517
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
18-Methyl-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14-hexaene
CID 20160460
16-Azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,7,9(16),11,13-hexaene
CID 54509328
4-Methyl-6-(3-methylbut-1-enyl)-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 56635976
4-Methyl-6-(3-methylbut-1-en-2-yl)-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 57066628
18-(Cyclopentylmethyl)-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14-hexaene
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Frequently Asked Questions

What is the IUPAC name of 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole?
The IUPAC name of 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole (CID 123542412) is 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole.
What is the SMILES notation for 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole?
The canonical SMILES for 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole is CC(C)C(CC(C)(C)C)C1=C2C(=NC3C=CC=CC23)C=CCC1.
What is the InChIKey of 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole?
The InChIKey is VWHJCMSHFCGODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N/c1-15(2)18(14-22(3,4)5)16-10-6-9-13-20-21(16)17-11-7-8-12-19(17)23-20/h7-9,11-13,15,17-19H,6,10,14H2,1-5H3.
What are the key properties of 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole?
10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole has a molecular weight of 309.50 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5,5-trimethylhexan-3-yl)-4a,8,9,10b-tetrahydrocyclohepta[b]indole is sourced from PubChem (CID 123542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).