1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C33H35N5O3 — CID 159395004

IUPAC1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(c4cc5cc(OCCN6CCCCC6)ccc5[nH]4)=C3)cn2)cc1
InChIInChI=1S/C33H35N5O3/c1-23-5-7-24(8-6-23)21-38-22-26(20-34-38)33(40)35-27-9-12-32(39)29(19-27)31-18-25-17-28(10-11-30(25)36-31)41-16-15-37-13-3-2-4-14-37/h5-11,17-20,22,36H,2-4,12-16,21H2,1H3,(H,35,40)
InChIKeyLMPDOFWVWBUPKG-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.26
Rot. Bonds9

About 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 159395004) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
PubChem CID159395004
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Name1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(c4cc5cc(OCCN6CCCCC6)ccc5[nH]4)=C3)cn2)cc1
InChIInChI=1S/C33H35N5O3/c1-23-5-7-24(8-6-23)21-38-22-26(20-34-38)33(40)35-27-9-12-32(39)29(19-27)31-18-25-17-28(10-11-30(25)36-31)41-16-15-37-13-3-2-4-14-37/h5-11,17-20,22,36H,2-4,12-16,21H2,1H3,(H,35,40)
InChIKeyLMPDOFWVWBUPKG-UHFFFAOYSA-N
XLogP5.26
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 162117078
1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 157308509
1-[(4-methylphenyl)methyl]-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]pyrazole-4-carboxamide
CID 66854528
N-[5-[5-[2-(3-fluoropiperidin-1-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 58117422
1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 58117328
N-[5-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 58117417
N-(2-methyl-1H-indol-5-yl)-5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide;2-methyl-5-(2-pyrrolidin-1-ylethoxy)-1H-indole
CID 159741679
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
1-[(4-chlorophenyl)methyl]-N-[5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 58117276
1-[(4-chlorophenyl)methyl]-N-[5-[5-(morpholin-4-ylmethyl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
CID 58117388
(1-benzylpyrazol-4-yl) N-[5-[5-(2,2-dimethyl-3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]carbamate
CID 90004834
N-[6-oxo-5-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-pyridin-3-yl]-1-[(1R)-1-phenylethyl]pyrazole-4-carboxamide
CID 66852997

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 159395004) is 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(c4cc5cc(OCCN6CCCCC6)ccc5[nH]4)=C3)cn2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
The InChIKey is LMPDOFWVWBUPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-23-5-7-24(8-6-23)21-38-22-26(20-34-38)33(40)35-27-9-12-32(39)29(19-27)31-18-25-17-28(10-11-30(25)36-31)41-16-15-37-13-3-2-4-14-37/h5-11,17-20,22,36H,2-4,12-16,21H2,1H3,(H,35,40).
What are the key properties of 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?
1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-N-[4-oxo-5-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]cyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 159395004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).