2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid

C23H32N2O4 — CID 71026610

IUPAC2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc2c(c1)C1CC(C3CCOCC3)CCC1N2C
InChIInChI=1S/C23H32N2O4/c1-3-25(14-22(26)27)23(28)17-5-7-21-19(13-17)18-12-16(4-6-20(18)24(21)2)15-8-10-29-11-9-15/h5,7,13,15-16,18,20H,3-4,6,8-12,14H2,1-2H3,(H,26,27)
InChIKeyWAGIWNOKKUZDIN-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.36
Rot. Bonds5

About 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid

2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid (PubChem CID 71026610) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid
PubChem CID71026610
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc2c(c1)C1CC(C3CCOCC3)CCC1N2C
InChIInChI=1S/C23H32N2O4/c1-3-25(14-22(26)27)23(28)17-5-7-21-19(13-17)18-12-16(4-6-20(18)24(21)2)15-8-10-29-11-9-15/h5,7,13,15-16,18,20H,3-4,6,8-12,14H2,1-2H3,(H,26,27)
InChIKeyWAGIWNOKKUZDIN-UHFFFAOYSA-N
XLogP3.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid (CID 71026610) is 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid is CCN(CC(=O)O)C(=O)c1ccc2c(c1)C1CC(C3CCOCC3)CCC1N2C.
What is the InChIKey of 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid?
The InChIKey is WAGIWNOKKUZDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-3-25(14-22(26)27)23(28)17-5-7-21-19(13-17)18-12-16(4-6-20(18)24(21)2)15-8-10-29-11-9-15/h5,7,13,15-16,18,20H,3-4,6,8-12,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid?
2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid has a molecular weight of 400.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[9-methyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 71026610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).