N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine

About N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine

N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine (PubChem CID 145245391) has the molecular formula C34H33FN4 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine.

Molecular Properties

Compound Name	N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine
PubChem CID	145245391
Molecular Formula	C34H33FN4
Molecular Weight	516.66 g/mol
Exact Mass	516.27
IUPAC Name	N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine
SMILES	C=C(C)C(=C\C(=C/C)c1cncc(NC(=C)C2CC2)c1)/C(=N\C)c1cc2c(-c3cccc(F)c3)cccc2[nH]1
InChI	InChI=1S/C34H33FN4/c1-6-23(26-16-28(20-37-19-26)38-22(4)24-13-14-24)17-30(21(2)3)34(36-5)33-18-31-29(11-8-12-32(31)39-33)25-9-7-10-27(35)15-25/h6-12,15-20,24,38-39H,2,4,13-14H2,1,3,5H3/b23-6+,30-17+,36-34+
InChIKey	CVSFUISPSJAHAY-CYYFXVNESA-N
XLogP	8.73
TPSA	53.07 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine (CID 145245391) is N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine is C=C(C)C(=C\C(=C/C)c1cncc(NC(=C)C2CC2)c1)/C(=N\C)c1cc2c(-c3cccc(F)c3)cccc2[nH]1.

What is the InChIKey of N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine?

The InChIKey is CVSFUISPSJAHAY-CYYFXVNESA-N. The full InChI is InChI=1S/C34H33FN4/c1-6-23(26-16-28(20-37-19-26)38-22(4)24-13-14-24)17-30(21(2)3)34(36-5)33-18-31-29(11-8-12-32(31)39-33)25-9-7-10-27(35)15-25/h6-12,15-20,24,38-39H,2,4,13-14H2,1,3,5H3/b23-6+,30-17+,36-34+.

What are the key properties of N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine?

N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine has a molecular weight of 516.66 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropylethenyl)-5-[(2E,4E)-5-[C-[4-(3-fluorophenyl)-1H-indol-2-yl]-N-methylcarbonimidoyl]-6-methylhepta-2,4,6-trien-3-yl]pyridin-3-amine is sourced from PubChem (CID 145245391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).