Hexahydrocycloheptindole

C13H15N — CID 129779532

IUPAC1,2,3,3a,4,5-hexahydrocyclohepta[g]indole
SMILESC1CC2=CC=CC=CC2=C3C1CCN3
InChIInChI=1S/C13H15N/c1-2-4-10-6-7-11-8-9-14-13(11)12(10)5-3-1/h1-5,11,14H,6-9H2
InChIKeyQITHSVMFABQSBR-UHFFFAOYSA-N
MW185.26 g/mol
LogP2.50
Rot. Bonds

About Hexahydrocycloheptindole

Hexahydrocycloheptindole (PubChem CID 129779532) has the molecular formula C13H15N and a molecular weight of 185.26 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydrocyclohepta[g]indole.

Molecular Properties

Compound NameHexahydrocycloheptindole
PubChem CID129779532
Molecular FormulaC13H15N
Molecular Weight185.26 g/mol
Exact Mass185.12
IUPAC Name1,2,3,3a,4,5-hexahydrocyclohepta[g]indole
SMILESC1CC2=CC=CC=CC2=C3C1CCN3
InChIInChI=1S/C13H15N/c1-2-4-10-6-7-11-8-9-14-13(11)12(10)5-3-1/h1-5,11,14H,6-9H2
InChIKeyQITHSVMFABQSBR-UHFFFAOYSA-N
XLogP2.50
TPSA12.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity369

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Tetrahydroindole
CID 18315885
2,3,3a,4,5,6-hexahydro-1H-indole
CID 20231123
2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole
CID 54098426
Hexahydro-indenopyrrole
CID 67722793
Hexahydrocyclopentaindole
CID 68427717
Hexahydrocyclopenta[f]indole
CID 70115040
Tetrahydrobenzindole
CID 87369041
1,2,2,3,3,3a,4-heptadeuterio-4H-indole
CID 140923187
Hexahydro-1h-benzo[f]indole
CID 141055518
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
2-(5-Fluorocyclonona-3,6-dien-1-yl)-1,2,3,7-tetrahydrocyclohepta[b]pyrrole
CID 174020922
(2R)-1-(2,3,7,7a-tetrahydro-1H-indol-3-yl)propan-2-amine
CID 146035529

Frequently Asked Questions

What is the IUPAC name of Hexahydrocycloheptindole?
The IUPAC name of Hexahydrocycloheptindole (CID 129779532) is 1,2,3,3a,4,5-hexahydrocyclohepta[g]indole.
What is the SMILES notation for Hexahydrocycloheptindole?
The canonical SMILES for Hexahydrocycloheptindole is C1CC2=CC=CC=CC2=C3C1CCN3.
What is the InChIKey of Hexahydrocycloheptindole?
The InChIKey is QITHSVMFABQSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-2-4-10-6-7-11-8-9-14-13(11)12(10)5-3-1/h1-5,11,14H,6-9H2.
What are the key properties of Hexahydrocycloheptindole?
Hexahydrocycloheptindole has a molecular weight of 185.26 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Hexahydrocycloheptindole is sourced from PubChem (CID 129779532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).