9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole

C42H59N3 — CID 159243541

IUPAC9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole
SMILESCCN1C2CCCCC2C2CCCCC21.CCn1c2c(c3c1CCCC3)CCCC2.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C14H25N.C14H21N.C14H13N/c3*1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h11-14H,2-10H2,1H3;2-10H2,1H3;3-10H,2H2,1H3
InChIKeyKUJYRDZHYRGUHI-UHFFFAOYSA-N
MW605.96 g/mol
LogP10.52
Rot. Bonds3

About 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole

9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole (PubChem CID 159243541) has the molecular formula C42H59N3 and a molecular weight of 605.96 g/mol. Its IUPAC name is 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole.

Molecular Properties

Compound Name9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole
PubChem CID159243541
Molecular FormulaC42H59N3
Molecular Weight605.96 g/mol
Exact Mass605.47
IUPAC Name9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole
SMILESCCN1C2CCCCC2C2CCCCC21.CCn1c2c(c3c1CCCC3)CCCC2.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C14H25N.C14H21N.C14H13N/c3*1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h11-14H,2-10H2,1H3;2-10H2,1H3;3-10H,2H2,1H3
InChIKeyKUJYRDZHYRGUHI-UHFFFAOYSA-N
XLogP10.52
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole?
The IUPAC name of 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole (CID 159243541) is 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole.
What is the SMILES notation for 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole?
The canonical SMILES for 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole is CCN1C2CCCCC2C2CCCCC21.CCn1c2c(c3c1CCCC3)CCCC2.CCn1c2ccccc2c2ccccc21.
What is the InChIKey of 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole?
The InChIKey is KUJYRDZHYRGUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N.C14H21N.C14H13N/c3*1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h11-14H,2-10H2,1H3;2-10H2,1H3;3-10H,2H2,1H3.
What are the key properties of 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole?
9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole has a molecular weight of 605.96 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-ethylcarbazole;9-ethyl-1,2,3,4,5,6,7,8-octahydrocarbazole is sourced from PubChem (CID 159243541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).