1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one

C27H32ClN3O2 — CID 147295299

IUPAC1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one
SMILESCc1c(C(=O)CCC(C)C)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C27H32ClN3O2/c1-18(2)4-11-26(32)23-9-10-25-24(19(23)3)17-31(29-25)16-20-12-14-30(15-13-20)27(33)21-5-7-22(28)8-6-21/h5-10,17-18,20H,4,11-16H2,1-3H3
InChIKeyCUZRWXXZIKYULH-UHFFFAOYSA-N
MW466.03 g/mol
LogP6.17
Rot. Bonds7

About 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one

1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one (PubChem CID 147295299) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one
PubChem CID147295299
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one
SMILESCc1c(C(=O)CCC(C)C)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12
InChIInChI=1S/C27H32ClN3O2/c1-18(2)4-11-26(32)23-9-10-25-24(19(23)3)17-31(29-25)16-20-12-14-30(15-13-20)27(33)21-5-7-22(28)8-6-21/h5-10,17-18,20H,4,11-16H2,1-3H3
InChIKeyCUZRWXXZIKYULH-UHFFFAOYSA-N
XLogP6.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one (CID 147295299) is 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one is Cc1c(C(=O)CCC(C)C)ccc2nn(CC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc12.
What is the InChIKey of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one?
The InChIKey is CUZRWXXZIKYULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-18(2)4-11-26(32)23-9-10-25-24(19(23)3)17-31(29-25)16-20-12-14-30(15-13-20)27(33)21-5-7-22(28)8-6-21/h5-10,17-18,20H,4,11-16H2,1-3H3.
What are the key properties of 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one?
1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one has a molecular weight of 466.03 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylpentan-1-one is sourced from PubChem (CID 147295299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).