2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole

C28H35N5 — CID 134329314

IUPAC2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5ccn(C)n5)CC4)cc3c2C(C)C)c(C)cn1
InChIInChI=1S/C28H35N5/c1-18(2)27-25-15-22(21-8-12-33(13-9-21)17-23-10-11-32(5)31-23)6-7-26(25)30-28(27)24-14-20(4)29-16-19(24)3/h6-7,10-11,14-16,18,21,30H,8-9,12-13,17H2,1-5H3
InChIKeyUSYJZNJYMLFZEL-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.08
Rot. Bonds5

About 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole

2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole (PubChem CID 134329314) has the molecular formula C28H35N5 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
PubChem CID134329314
Molecular FormulaC28H35N5
Molecular Weight441.62 g/mol
Exact Mass441.29
IUPAC Name2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5ccn(C)n5)CC4)cc3c2C(C)C)c(C)cn1
InChIInChI=1S/C28H35N5/c1-18(2)27-25-15-22(21-8-12-33(13-9-21)17-23-10-11-32(5)31-23)6-7-26(25)30-28(27)24-14-20(4)29-16-19(24)3/h6-7,10-11,14-16,18,21,30H,8-9,12-13,17H2,1-5H3
InChIKeyUSYJZNJYMLFZEL-UHFFFAOYSA-N
XLogP6.08
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
The IUPAC name of 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole (CID 134329314) is 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole.
What is the SMILES notation for 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
The canonical SMILES for 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole is Cc1cc(-c2[nH]c3ccc(C4CCN(Cc5ccn(C)n5)CC4)cc3c2C(C)C)c(C)cn1.
What is the InChIKey of 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
The InChIKey is USYJZNJYMLFZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5/c1-18(2)27-25-15-22(21-8-12-33(13-9-21)17-23-10-11-32(5)31-23)6-7-26(25)30-28(27)24-14-20(4)29-16-19(24)3/h6-7,10-11,14-16,18,21,30H,8-9,12-13,17H2,1-5H3.
What are the key properties of 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole has a molecular weight of 441.62 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 134329314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).