2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C25H25N3O3 — CID 67360009

IUPAC2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESN#CCCN(Cc1ccccc1)C(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C25H25N3O3/c26-13-6-14-27(16-18-7-2-1-3-8-18)25(31)19-11-12-23-21(15-19)20-9-4-5-10-22(20)28(23)17-24(29)30/h1-5,7-10,19H,6,11-12,14-17H2,(H,29,30)
InChIKeyRFQMDFHKAMFLHV-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.77
Rot. Bonds7

About 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 67360009) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID67360009
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESN#CCCN(Cc1ccccc1)C(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C25H25N3O3/c26-13-6-14-27(16-18-7-2-1-3-8-18)25(31)19-11-12-23-21(15-19)20-9-4-5-10-22(20)28(23)17-24(29)30/h1-5,7-10,19H,6,11-12,14-17H2,(H,29,30)
InChIKeyRFQMDFHKAMFLHV-UHFFFAOYSA-N
XLogP3.77
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 67360009) is 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is N#CCCN(Cc1ccccc1)C(=O)C1CCc2c(c3ccccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is RFQMDFHKAMFLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c26-13-6-14-27(16-18-7-2-1-3-8-18)25(31)19-11-12-23-21(15-19)20-9-4-5-10-22(20)28(23)17-24(29)30/h1-5,7-10,19H,6,11-12,14-17H2,(H,29,30).
What are the key properties of 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(2-cyanoethyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 67360009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).