2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C24H23N3O3 — CID 67273087

IUPAC2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCCCCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H23N3O3/c1-2-3-13-27(20-9-5-4-6-10-20)24(30)18(15-25)14-19-16-26(17-23(28)29)22-12-8-7-11-21(19)22/h4-12,14,16H,2-3,13,17H2,1H3,(H,28,29)/b18-14+
InChIKeySAVPPDYCYGILCR-NBVRZTHBSA-N
MW401.47 g/mol
LogP4.47
Rot. Bonds8

About 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273087) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID67273087
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESCCCCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H23N3O3/c1-2-3-13-27(20-9-5-4-6-10-20)24(30)18(15-25)14-19-16-26(17-23(28)29)22-12-8-7-11-21(19)22/h4-12,14,16H,2-3,13,17H2,1H3,(H,28,29)/b18-14+
InChIKeySAVPPDYCYGILCR-NBVRZTHBSA-N
XLogP4.47
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.47
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)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273087) is 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CCCCN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is SAVPPDYCYGILCR-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-2-3-13-27(20-9-5-4-6-10-20)24(30)18(15-25)14-19-16-26(17-23(28)29)22-12-8-7-11-21(19)22/h4-12,14,16H,2-3,13,17H2,1H3,(H,28,29)/b18-14+.
What are the key properties of 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(N-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).