2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C28H21N3O3 — CID 67274014

IUPAC2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C28H21N3O3/c29-15-22(14-23-16-30(18-27(32)33)26-12-6-4-10-24(23)26)28(34)31-17-21-9-2-1-7-19(21)13-20-8-3-5-11-25(20)31/h1-12,14,16H,13,17-18H2,(H,32,33)/b22-14+
InChIKeyDNOOPWAFYSQXSI-HYARGMPZSA-N
MW447.49 g/mol
LogP4.77
Rot. Bonds4

About 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67274014) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67274014
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C28H21N3O3/c29-15-22(14-23-16-30(18-27(32)33)26-12-6-4-10-24(23)26)28(34)31-17-21-9-2-1-7-19(21)13-20-8-3-5-11-25(20)31/h1-12,14,16H,13,17-18H2,(H,32,33)/b22-14+
InChIKeyDNOOPWAFYSQXSI-HYARGMPZSA-N
XLogP4.77
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67274014) is 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1Cc2ccccc2Cc2ccccc21.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is DNOOPWAFYSQXSI-HYARGMPZSA-N. The full InChI is InChI=1S/C28H21N3O3/c29-15-22(14-23-16-30(18-27(32)33)26-12-6-4-10-24(23)26)28(34)31-17-21-9-2-1-7-19(21)13-20-8-3-5-11-25(20)31/h1-12,14,16H,13,17-18H2,(H,32,33)/b22-14+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 447.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67274014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).