3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole

C27H29N5 — CID 145253695

IUPAC3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
SMILESC=C/C=C(\c1cc(-c2n[nH]c3ccc(-c4cncc(C)c4)cc23)[nH]c1C)N1CCCCC1
InChIInChI=1S/C27H29N5/c1-4-8-26(32-11-6-5-7-12-32)22-15-25(29-19(22)3)27-23-14-20(9-10-24(23)30-31-27)21-13-18(2)16-28-17-21/h4,8-10,13-17,29H,1,5-7,11-12H2,2-3H3,(H,30,31)/b26-8+
InChIKeyLDQNSAFTPTWWAR-MWRNPHMMSA-N
MW423.56 g/mol
LogP6.25
Rot. Bonds5

About 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole

3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole (PubChem CID 145253695) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
PubChem CID145253695
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
SMILESC=C/C=C(\c1cc(-c2n[nH]c3ccc(-c4cncc(C)c4)cc23)[nH]c1C)N1CCCCC1
InChIInChI=1S/C27H29N5/c1-4-8-26(32-11-6-5-7-12-32)22-15-25(29-19(22)3)27-23-14-20(9-10-24(23)30-31-27)21-13-18(2)16-28-17-21/h4,8-10,13-17,29H,1,5-7,11-12H2,2-3H3,(H,30,31)/b26-8+
InChIKeyLDQNSAFTPTWWAR-MWRNPHMMSA-N
XLogP6.25
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145253693
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137086946
1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137033053
N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145253666
1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 145251591
3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 145254212
N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145253733
3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137033228
3-[5-methyl-4-[(1E,3Z)-2-methyl-1-methylsulfanylhexa-1,3,5-trien-3-yl]-1H-imidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 144667664
3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145252101
N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087209
5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253795

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole (CID 145253695) is 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole is C=C/C=C(\c1cc(-c2n[nH]c3ccc(-c4cncc(C)c4)cc23)[nH]c1C)N1CCCCC1.
What is the InChIKey of 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?
The InChIKey is LDQNSAFTPTWWAR-MWRNPHMMSA-N. The full InChI is InChI=1S/C27H29N5/c1-4-8-26(32-11-6-5-7-12-32)22-15-25(29-19(22)3)27-23-14-20(9-10-24(23)30-31-27)21-13-18(2)16-28-17-21/h4,8-10,13-17,29H,1,5-7,11-12H2,2-3H3,(H,30,31)/b26-8+.
What are the key properties of 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?
3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole has a molecular weight of 423.56 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 145253695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).