5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole

C29H28N8 — CID 56970504

IUPAC5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCn1cc(CN2CCC[C@@H](n3cc(-c4ccc5[nH]nc(-c6ccncc6)c5c4)nn3)C2)c2ccccc21
InChIInChI=1S/C29H28N8/c1-35-16-22(24-6-2-3-7-28(24)35)17-36-14-4-5-23(18-36)37-19-27(32-34-37)21-8-9-26-25(15-21)29(33-31-26)20-10-12-30-13-11-20/h2-3,6-13,15-16,19,23H,4-5,14,17-18H2,1H3,(H,31,33)/t23-/m1/s1
InChIKeyDEUKJBPTVPMVBV-HSZRJFAPSA-N
MW488.60 g/mol
LogP5.21
Rot. Bonds5

About 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole

5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 56970504) has the molecular formula C29H28N8 and a molecular weight of 488.60 g/mol. Its IUPAC name is 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
PubChem CID56970504
Molecular FormulaC29H28N8
Molecular Weight488.60 g/mol
Exact Mass488.24
IUPAC Name5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCn1cc(CN2CCC[C@@H](n3cc(-c4ccc5[nH]nc(-c6ccncc6)c5c4)nn3)C2)c2ccccc21
InChIInChI=1S/C29H28N8/c1-35-16-22(24-6-2-3-7-28(24)35)17-36-14-4-5-23(18-36)37-19-27(32-34-37)21-8-9-26-25(15-21)29(33-31-26)20-10-12-30-13-11-20/h2-3,6-13,15-16,19,23H,4-5,14,17-18H2,1H3,(H,31,33)/t23-/m1/s1
InChIKeyDEUKJBPTVPMVBV-HSZRJFAPSA-N
XLogP5.21
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The IUPAC name of 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole (CID 56970504) is 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole is Cn1cc(CN2CCC[C@@H](n3cc(-c4ccc5[nH]nc(-c6ccncc6)c5c4)nn3)C2)c2ccccc21.
What is the InChIKey of 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is DEUKJBPTVPMVBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28N8/c1-35-16-22(24-6-2-3-7-28(24)35)17-36-14-4-5-23(18-36)37-19-27(32-34-37)21-8-9-26-25(15-21)29(33-31-26)20-10-12-30-13-11-20/h2-3,6-13,15-16,19,23H,4-5,14,17-18H2,1H3,(H,31,33)/t23-/m1/s1.
What are the key properties of 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 488.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 56970504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).