5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole

C40H42F3N5 — CID 145247928

IUPAC5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)cccc4[nH]3)c2c1)CN1CCC(F)(F)C1
InChIInChI=1S/C40H42F3N5/c1-3-27(25-48-18-14-40(42,43)26-48)19-29(4-2)30-12-13-37-35(23-30)39(46-45-37)38-24-34-33(10-7-11-36(34)44-38)31-20-28(21-32(41)22-31)9-8-17-47-15-5-6-16-47/h3-4,7,10-13,19-24,44H,1,5-6,8-9,14-18,25-26H2,2H3,(H,45,46)/b27-19+,29-4+
InChIKeyNCUOAOXVTJRLQE-ANQGGCIDSA-N
MW649.81 g/mol
LogP9.40
Rot. Bonds11

About 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole (PubChem CID 145247928) has the molecular formula C40H42F3N5 and a molecular weight of 649.81 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
PubChem CID145247928
Molecular FormulaC40H42F3N5
Molecular Weight649.81 g/mol
Exact Mass649.34
IUPAC Name5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)cccc4[nH]3)c2c1)CN1CCC(F)(F)C1
InChIInChI=1S/C40H42F3N5/c1-3-27(25-48-18-14-40(42,43)26-48)19-29(4-2)30-12-13-37-35(23-30)39(46-45-37)38-24-34-33(10-7-11-36(34)44-38)31-20-28(21-32(41)22-31)9-8-17-47-15-5-6-16-47/h3-4,7,10-13,19-24,44H,1,5-6,8-9,14-18,25-26H2,2H3,(H,45,46)/b27-19+,29-4+
InChIKeyNCUOAOXVTJRLQE-ANQGGCIDSA-N
XLogP9.40
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole with MolForge

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Related Compounds

[5-(3-{5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl}-1H-indazol-6-yl)-1H-1,2,3-triazol-4-yl]methanamine
CID 135438541
6-Phenyl-3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-1h-indazole
CID 135559068
3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-1-yl)-1H-indazole
CID 135559066
3-(5-methyl-1H-indol-2-yl)-1H-indazole
CID 135494486
3-(1h-Indol-2-yl)-5-methyl-1h-indazole
CID 135537103
3-(6-methyl-1H-indol-2-yl)-N-3-pyrrolidinyl-1H-Indazol-5-amine
CID 136059157
N-(cyclohexylmethyl)-2-(1H-indazol-3-yl)-1H-indol-6-amine
CID 136030745
2-(1H-indazol-3-yl)-N-methyl-N-phenyl-1H-indol-6-amine
CID 136188806
N-benzyl-3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-amine
CID 136188818
N-(1-benzylpyrrolidin-3-yl)-3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-amine
CID 136188825
5-methyl-3-(6-methyl-1H-indol-2-yl)-1H-indazole
CID 136199385
3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137034241

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole (CID 145247928) is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The canonical SMILES for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)cccc4[nH]3)c2c1)CN1CCC(F)(F)C1.
What is the InChIKey of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
The InChIKey is NCUOAOXVTJRLQE-ANQGGCIDSA-N. The full InChI is InChI=1S/C40H42F3N5/c1-3-27(25-48-18-14-40(42,43)26-48)19-29(4-2)30-12-13-37-35(23-30)39(46-45-37)38-24-34-33(10-7-11-36(34)44-38)31-20-28(21-32(41)22-31)9-8-17-47-15-5-6-16-47/h3-4,7,10-13,19-24,44H,1,5-6,8-9,14-18,25-26H2,2H3,(H,45,46)/b27-19+,29-4+.
What are the key properties of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole?
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole has a molecular weight of 649.81 g/mol, XLogP of 9.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazole is sourced from PubChem (CID 145247928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).