1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole

C52H62N8O3 — CID 157218508

IUPAC1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole
SMILESO=C(Cc1ccccc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.c1cc2c(ccn2CC2CCNCC2)cc1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C30H34N4O2.C22H28N4O/c35-29(18-23-6-2-1-3-7-23)32-14-11-24(12-15-32)21-33-16-13-26-19-25(9-10-28(26)33)27-20-31-34(22-27)30-8-4-5-17-36-30;1-2-12-27-22(3-1)26-16-20(14-24-26)18-4-5-21-19(13-18)8-11-25(21)15-17-6-9-23-10-7-17/h1-3,6-7,9-10,13,16,19-20,22,24,30H,4-5,8,11-12,14-15,17-18,21H2;4-5,8,11,13-14,16-17,22-23H,1-3,6-7,9-10,12,15H2
InChIKeyASRVYUSNJJSOKR-UHFFFAOYSA-N
MW847.12 g/mol
LogP9.89
Rot. Bonds10

About 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole

1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole (PubChem CID 157218508) has the molecular formula C52H62N8O3 and a molecular weight of 847.12 g/mol. Its IUPAC name is 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole.

Molecular Properties

Compound Name1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole
PubChem CID157218508
Molecular FormulaC52H62N8O3
Molecular Weight847.12 g/mol
Exact Mass846.49
IUPAC Name1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole
SMILESO=C(Cc1ccccc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.c1cc2c(ccn2CC2CCNCC2)cc1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C30H34N4O2.C22H28N4O/c35-29(18-23-6-2-1-3-7-23)32-14-11-24(12-15-32)21-33-16-13-26-19-25(9-10-28(26)33)27-20-31-34(22-27)30-8-4-5-17-36-30;1-2-12-27-22(3-1)26-16-20(14-24-26)18-4-5-21-19(13-18)8-11-25(21)15-17-6-9-23-10-7-17/h1-3,6-7,9-10,13,16,19-20,22,24,30H,4-5,8,11-12,14-15,17-18,21H2;4-5,8,11,13-14,16-17,22-23H,1-3,6-7,9-10,12,15H2
InChIKeyASRVYUSNJJSOKR-UHFFFAOYSA-N
XLogP9.89
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.12
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole?
The IUPAC name of 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole (CID 157218508) is 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole.
What is the SMILES notation for 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole?
The canonical SMILES for 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole is O=C(Cc1ccccc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.c1cc2c(ccn2CC2CCNCC2)cc1-c1cnn(C2CCCCO2)c1.
What is the InChIKey of 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole?
The InChIKey is ASRVYUSNJJSOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2.C22H28N4O/c35-29(18-23-6-2-1-3-7-23)32-14-11-24(12-15-32)21-33-16-13-26-19-25(9-10-28(26)33)27-20-31-34(22-27)30-8-4-5-17-36-30;1-2-12-27-22(3-1)26-16-20(14-24-26)18-4-5-21-19(13-18)8-11-25(21)15-17-6-9-23-10-7-17/h1-3,6-7,9-10,13,16,19-20,22,24,30H,4-5,8,11-12,14-15,17-18,21H2;4-5,8,11,13-14,16-17,22-23H,1-3,6-7,9-10,12,15H2.
What are the key properties of 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole?
1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole has a molecular weight of 847.12 g/mol, XLogP of 9.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone;5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)indole is sourced from PubChem (CID 157218508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).