1,2,3,4,4a,5-hexahydrocyclohepta[b]indole

C13H15N — CID 87440723

IUPAC1,2,3,4,4a,5-hexahydrocyclohepta[b]indole
SMILESC1=CC=C2NC3CCCCC3=C2C=C1
InChIInChI=1S/C13H15N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h1-3,6,8,13-14H,4-5,7,9H2
InChIKeyYSEFDHHQVAUDFC-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.84
Rot. Bonds

About 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole

1,2,3,4,4a,5-hexahydrocyclohepta[b]indole (PubChem CID 87440723) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrocyclohepta[b]indole
PubChem CID87440723
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name1,2,3,4,4a,5-hexahydrocyclohepta[b]indole
SMILESC1=CC=C2NC3CCCCC3=C2C=C1
InChIInChI=1S/C13H15N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h1-3,6,8,13-14H,4-5,7,9H2
InChIKeyYSEFDHHQVAUDFC-UHFFFAOYSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole?
The IUPAC name of 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole (CID 87440723) is 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole is C1=CC=C2NC3CCCCC3=C2C=C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole?
The InChIKey is YSEFDHHQVAUDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h1-3,6,8,13-14H,4-5,7,9H2.
What are the key properties of 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole?
1,2,3,4,4a,5-hexahydrocyclohepta[b]indole has a molecular weight of 185.27 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrocyclohepta[b]indole is sourced from PubChem (CID 87440723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).