2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid

C21H27NO2 — CID 70433906

IUPAC2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
SMILESC/C=C\C[C@H]1CCC(CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21
InChIInChI=1S/C21H27NO2/c1-4-6-9-15-11-12-21(5-2,13-17(23)24)20-18(15)16-10-7-8-14(3)19(16)22-20/h4,6-8,10,15,22H,5,9,11-13H2,1-3H3,(H,23,24)/b6-4-/t15-,21?/m0/s1
InChIKeyLHWVNZKPHDTEIV-FNSXLGPYSA-N
MW325.45 g/mol
LogP5.44
Rot. Bonds5

About 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid

2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 70433906) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID70433906
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
SMILESC/C=C\C[C@H]1CCC(CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21
InChIInChI=1S/C21H27NO2/c1-4-6-9-15-11-12-21(5-2,13-17(23)24)20-18(15)16-10-7-8-14(3)19(16)22-20/h4,6-8,10,15,22H,5,9,11-13H2,1-3H3,(H,23,24)/b6-4-/t15-,21?/m0/s1
InChIKeyLHWVNZKPHDTEIV-FNSXLGPYSA-N
XLogP5.44
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid (CID 70433906) is 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid is C/C=C\C[C@H]1CCC(CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21.
What is the InChIKey of 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is LHWVNZKPHDTEIV-FNSXLGPYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-6-9-15-11-12-21(5-2,13-17(23)24)20-18(15)16-10-7-8-14(3)19(16)22-20/h4,6-8,10,15,22H,5,9,11-13H2,1-3H3,(H,23,24)/b6-4-/t15-,21?/m0/s1.
What are the key properties of 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 325.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[(Z)-but-2-enyl]-1-ethyl-8-methyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 70433906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).