2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid

C19H24N2O2 — CID 15957474

IUPAC2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)CCCC2c3c(C#N)ccc(C)c3NC21
InChIInChI=1S/C19H24N2O2/c1-3-8-19(10-15(22)23)9-4-5-14-16-13(11-20)7-6-12(2)17(16)21-18(14)19/h6-7,14,18,21H,3-5,8-10H2,1-2H3,(H,22,23)
InChIKeyKIMHQNFLXQHAFY-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.19
Rot. Bonds4

About 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid

2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid (PubChem CID 15957474) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
PubChem CID15957474
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)CCCC2c3c(C#N)ccc(C)c3NC21
InChIInChI=1S/C19H24N2O2/c1-3-8-19(10-15(22)23)9-4-5-14-16-13(11-20)7-6-12(2)17(16)21-18(14)19/h6-7,14,18,21H,3-5,8-10H2,1-2H3,(H,22,23)
InChIKeyKIMHQNFLXQHAFY-UHFFFAOYSA-N
XLogP4.19
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
The IUPAC name of 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid (CID 15957474) is 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid is CCCC1(CC(=O)O)CCCC2c3c(C#N)ccc(C)c3NC21.
What is the InChIKey of 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
The InChIKey is KIMHQNFLXQHAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-3-8-19(10-15(22)23)9-4-5-14-16-13(11-20)7-6-12(2)17(16)21-18(14)19/h6-7,14,18,21H,3-5,8-10H2,1-2H3,(H,22,23).
What are the key properties of 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid has a molecular weight of 312.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid is sourced from PubChem (CID 15957474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).