2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

C31H37N5O — CID 134329766

IUPAC2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)Cn5ccc(C6CC6)n5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C31H37N5O/c1-19(2)30-26-17-24(7-8-28(26)33-31(30)25-15-20(3)32-21(4)16-25)22-9-12-35(13-10-22)29(37)18-36-14-11-27(34-36)23-5-6-23/h7-8,11,14-17,19,22-23,33H,5-6,9-10,12-13,18H2,1-4H3
InChIKeyHDKQYJVRYTXLNT-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.45
Rot. Bonds6

About 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 134329766) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
PubChem CID134329766
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)Cn5ccc(C6CC6)n5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C31H37N5O/c1-19(2)30-26-17-24(7-8-28(26)33-31(30)25-15-20(3)32-21(4)16-25)22-9-12-35(13-10-22)29(37)18-36-14-11-27(34-36)23-5-6-23/h7-8,11,14-17,19,22-23,33H,5-6,9-10,12-13,18H2,1-4H3
InChIKeyHDKQYJVRYTXLNT-UHFFFAOYSA-N
XLogP6.45
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 134329766) is 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)Cn5ccc(C6CC6)n5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is HDKQYJVRYTXLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-19(2)30-26-17-24(7-8-28(26)33-31(30)25-15-20(3)32-21(4)16-25)22-9-12-35(13-10-22)29(37)18-36-14-11-27(34-36)23-5-6-23/h7-8,11,14-17,19,22-23,33H,5-6,9-10,12-13,18H2,1-4H3.
What are the key properties of 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 495.67 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpyrazol-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134329766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).