2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine

C26H29N3 — CID 57351566

IUPAC2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine
SMILESCc1cc(C=CC2C=Cc3cc(N(C)C)ccc3N2C)c(C)n1-c1ccccc1
InChIInChI=1S/C26H29N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18,23H,1-5H3
InChIKeyVPKCTQVIBYHCBP-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.71
Rot. Bonds4

About 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine (PubChem CID 57351566) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine
PubChem CID57351566
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine
SMILESCc1cc(C=CC2C=Cc3cc(N(C)C)ccc3N2C)c(C)n1-c1ccccc1
InChIInChI=1S/C26H29N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18,23H,1-5H3
InChIKeyVPKCTQVIBYHCBP-UHFFFAOYSA-N
XLogP5.71
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine?
The IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine (CID 57351566) is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine is Cc1cc(C=CC2C=Cc3cc(N(C)C)ccc3N2C)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine?
The InChIKey is VPKCTQVIBYHCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18,23H,1-5H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine?
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine has a molecular weight of 383.54 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethyl-2H-quinolin-6-amine is sourced from PubChem (CID 57351566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).