3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile

C17H20N2 — CID 125494385

IUPAC3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile
SMILESN#CCCn1c2c(c3ccccc31)CCCCCC2
InChIInChI=1S/C17H20N2/c18-12-7-13-19-16-10-4-2-1-3-8-14(16)15-9-5-6-11-17(15)19/h5-6,9,11H,1-4,7-8,10,13H2
InChIKeyDTZJTNJTDOFVAM-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.21
Rot. Bonds2

About 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile

3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile (PubChem CID 125494385) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile
PubChem CID125494385
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile
SMILESN#CCCn1c2c(c3ccccc31)CCCCCC2
InChIInChI=1S/C17H20N2/c18-12-7-13-19-16-10-4-2-1-3-8-14(16)15-9-5-6-11-17(15)19/h5-6,9,11H,1-4,7-8,10,13H2
InChIKeyDTZJTNJTDOFVAM-UHFFFAOYSA-N
XLogP4.21
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(17-azatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl)propanenitrile
CID 125494435
9-prop-2-ynyl-1,2,3,4-tetrahydrocarbazole
CID 12711910
3-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)propanehydrazide
CID 5223647
(E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine
CID 6444790
(2R)-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)propanenitrile
CID 125469950
3-[2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]propanenitrile
CID 30465962
(2R)-1-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)propan-2-amine
CID 10220009
9-iodo-1,2,3,4-tetrahydrocarbazole
CID 146323792
4-(1,2,3,4-tetrahydrocarbazol-9-yl)benzonitrile
CID 69192503
N-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
CID 6888778
(2R)-1-(methylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 1096351
3-pyrido[3,4-b]indol-9-ylpropanenitrile
CID 91665992

Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile?
The IUPAC name of 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile (CID 125494385) is 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile.
What is the SMILES notation for 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile?
The canonical SMILES for 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile is N#CCCn1c2c(c3ccccc31)CCCCCC2.
What is the InChIKey of 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile?
The InChIKey is DTZJTNJTDOFVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c18-12-7-13-19-16-10-4-2-1-3-8-14(16)15-9-5-6-11-17(15)19/h5-6,9,11H,1-4,7-8,10,13H2.
What are the key properties of 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile?
3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile has a molecular weight of 252.36 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)propanenitrile is sourced from PubChem (CID 125494385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).