5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole

C32H42N4O — CID 70100965

IUPAC5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
SMILESCCCCOc1ccc2[nH]cc(C3CCN(CCc4cnn(-c5ccc(CC(C)C)cc5)c4)CC3)c2c1
InChIInChI=1S/C32H42N4O/c1-4-5-18-37-29-10-11-32-30(20-29)31(22-33-32)27-13-16-35(17-14-27)15-12-26-21-34-36(23-26)28-8-6-25(7-9-28)19-24(2)3/h6-11,20-24,27,33H,4-5,12-19H2,1-3H3
InChIKeyZYMPPKKDESGDLP-UHFFFAOYSA-N
MW498.72 g/mol
LogP7.15
Rot. Bonds11

About 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole

5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole (PubChem CID 70100965) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
PubChem CID70100965
Molecular FormulaC32H42N4O
Molecular Weight498.72 g/mol
Exact Mass498.34
IUPAC Name5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
SMILESCCCCOc1ccc2[nH]cc(C3CCN(CCc4cnn(-c5ccc(CC(C)C)cc5)c4)CC3)c2c1
InChIInChI=1S/C32H42N4O/c1-4-5-18-37-29-10-11-32-30(20-29)31(22-33-32)27-13-16-35(17-14-27)15-12-26-21-34-36(23-26)28-8-6-25(7-9-28)19-24(2)3/h6-11,20-24,27,33H,4-5,12-19H2,1-3H3
InChIKeyZYMPPKKDESGDLP-UHFFFAOYSA-N
XLogP7.15
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[1-[2-[1-(2-methylphenyl)pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
CID 67754333
5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
CID 67758752
3-[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethyl]piperidin-4-yl]-5-fluoro-1H-indole
CID 67758842
ethyl 5-[[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]oxy]pentanoate
CID 15341740
3-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1H-indole-5-carbonitrile
CID 10134202
5-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
CID 10180659
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
5-[5-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole
CID 10182471
3-[1-(3-phenoxypropyl)piperidin-4-yl]-1H-indole-5-carbonitrile
CID 10109123
3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indol-5-ol
CID 21469424
3-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-1H-indole
CID 67753677
5-methoxy-3-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 47538804

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole (CID 70100965) is 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole is CCCCOc1ccc2[nH]cc(C3CCN(CCc4cnn(-c5ccc(CC(C)C)cc5)c4)CC3)c2c1.
What is the InChIKey of 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole?
The InChIKey is ZYMPPKKDESGDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O/c1-4-5-18-37-29-10-11-32-30(20-29)31(22-33-32)27-13-16-35(17-14-27)15-12-26-21-34-36(23-26)28-8-6-25(7-9-28)19-24(2)3/h6-11,20-24,27,33H,4-5,12-19H2,1-3H3.
What are the key properties of 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole?
5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole has a molecular weight of 498.72 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 70100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).