(10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole

C14H19N — CID 129109613

IUPAC(10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole
SMILESCC1CCC[C@H]2c3ccccc3NC2C1
InChIInChI=1S/C14H19N/c1-10-5-4-7-12-11-6-2-3-8-13(11)15-14(12)9-10/h2-3,6,8,10,12,14-15H,4-5,7,9H2,1H3/t10?,12-,14?/m0/s1
InChIKeyZGRLYJIHORJRIK-KHJSKFAYSA-N
MW201.31 g/mol
LogP3.77
Rot. Bonds

About (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole

(10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole (PubChem CID 129109613) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole.

Molecular Properties

Compound Name(10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole
PubChem CID129109613
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name(10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole
SMILESCC1CCC[C@H]2c3ccccc3NC2C1
InChIInChI=1S/C14H19N/c1-10-5-4-7-12-11-6-2-3-8-13(11)15-14(12)9-10/h2-3,6,8,10,12,14-15H,4-5,7,9H2,1H3/t10?,12-,14?/m0/s1
InChIKeyZGRLYJIHORJRIK-KHJSKFAYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole?
The IUPAC name of (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole (CID 129109613) is (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole.
What is the SMILES notation for (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole?
The canonical SMILES for (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole is CC1CCC[C@H]2c3ccccc3NC2C1.
What is the InChIKey of (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole?
The InChIKey is ZGRLYJIHORJRIK-KHJSKFAYSA-N. The full InChI is InChI=1S/C14H19N/c1-10-5-4-7-12-11-6-2-3-8-13(11)15-14(12)9-10/h2-3,6,8,10,12,14-15H,4-5,7,9H2,1H3/t10?,12-,14?/m0/s1.
What are the key properties of (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole?
(10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole has a molecular weight of 201.31 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-7-methyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole is sourced from PubChem (CID 129109613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).