(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine

C30H27FN4O — CID 145248012

IUPAC(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine
SMILESCO/C(C=C(C)C)=C/C(=C\N)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C30H27FN4O/c1-18(2)12-23(36-3)14-21(17-32)19-10-11-28-26(15-19)30(35-34-28)29-16-25-24(8-5-9-27(25)33-29)20-6-4-7-22(31)13-20/h4-17,33H,32H2,1-3H3,(H,34,35)/b21-17+,23-14+
InChIKeyPDPJYCHCNQAERC-RRZUHXDGSA-N
MW478.57 g/mol
LogP7.31
Rot. Bonds6

About (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine

(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine (PubChem CID 145248012) has the molecular formula C30H27FN4O and a molecular weight of 478.57 g/mol. Its IUPAC name is (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine
PubChem CID145248012
Molecular FormulaC30H27FN4O
Molecular Weight478.57 g/mol
Exact Mass478.22
IUPAC Name(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine
SMILESCO/C(C=C(C)C)=C/C(=C\N)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C30H27FN4O/c1-18(2)12-23(36-3)14-21(17-32)19-10-11-28-26(15-19)30(35-34-28)29-16-25-24(8-5-9-27(25)33-29)20-6-4-7-22(31)13-20/h4-17,33H,32H2,1-3H3,(H,34,35)/b21-17+,23-14+
InChIKeyPDPJYCHCNQAERC-RRZUHXDGSA-N
XLogP7.31
TPSA79.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluorophenyl)-1H-indol-2-yl]-5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-indazole
CID 137102853
3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
CID 137310690
(Z)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
CID 145252729
2-[5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145252154
methyl 3-(3-fluorophenyl)-1H-indazole-5-carboxylate
CID 22260721
3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine
CID 137114677
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248160
3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenol
CID 137088879
3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
CID 137308443
N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide
CID 145247989
3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-4-yl-1H-indazole
CID 137114012
5-[3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-ol
CID 137308448

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine (CID 145248012) is (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine is CO/C(C=C(C)C)=C/C(=C\N)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)cccc4[nH]3)c2c1.
What is the InChIKey of (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine?
The InChIKey is PDPJYCHCNQAERC-RRZUHXDGSA-N. The full InChI is InChI=1S/C30H27FN4O/c1-18(2)12-23(36-3)14-21(17-32)19-10-11-28-26(15-19)30(35-34-28)29-16-25-24(8-5-9-27(25)33-29)20-6-4-7-22(31)13-20/h4-17,33H,32H2,1-3H3,(H,34,35)/b21-17+,23-14+.
What are the key properties of (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine?
(1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine has a molecular weight of 478.57 g/mol, XLogP of 7.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-4-methoxy-6-methylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 145248012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).