5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid

C23H29BrN4O4 — CID 67758752

IUPAC5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCC(C)n1cc(CCN2CCC(c3c[nH]c4ccc(Br)cc34)CC2)cn1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN4.C2H2O4/c1-15(2)26-14-16(12-24-26)5-8-25-9-6-17(7-10-25)20-13-23-21-4-3-18(22)11-19(20)21;3-1(4)2(5)6/h3-4,11-15,17,23H,5-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUBFLBYQXEFILDI-UHFFFAOYSA-N
MW505.41 g/mol
LogP4.29
Rot. Bonds5

About 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid

5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid (PubChem CID 67758752) has the molecular formula C23H29BrN4O4 and a molecular weight of 505.41 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
PubChem CID67758752
Molecular FormulaC23H29BrN4O4
Molecular Weight505.41 g/mol
Exact Mass504.14
IUPAC Name5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid
SMILESCC(C)n1cc(CCN2CCC(c3c[nH]c4ccc(Br)cc34)CC2)cn1.O=C(O)C(=O)O
InChIInChI=1S/C21H27BrN4.C2H2O4/c1-15(2)26-14-16(12-24-26)5-8-25-9-6-17(7-10-25)20-13-23-21-4-3-18(22)11-19(20)21;3-1(4)2(5)6/h3-4,11-15,17,23H,5-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUBFLBYQXEFILDI-UHFFFAOYSA-N
XLogP4.29
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole
CID 15745344
5-bromo-3-[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]-1H-indole
CID 67753647
3-[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethyl]piperidin-4-yl]-5-fluoro-1H-indole
CID 67758842
5-butoxy-3-[1-[2-[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
CID 70100965
5-chloro-3-[1-[2-[1-(2-methylphenyl)pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
CID 67754333
5-bromo-3-cyclopropyl-1H-indole
CID 103863095
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole
CID 15326275
3-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-1H-indole
CID 67753677
1-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]pentan-3-one
CID 19971007
4-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]but-2-en-2-ol
CID 67754574
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
CID 4440
1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The IUPAC name of 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid (CID 67758752) is 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid.
What is the SMILES notation for 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The canonical SMILES for 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid is CC(C)n1cc(CCN2CCC(c3c[nH]c4ccc(Br)cc34)CC2)cn1.O=C(O)C(=O)O.
What is the InChIKey of 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
The InChIKey is UBFLBYQXEFILDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4.C2H2O4/c1-15(2)26-14-16(12-24-26)5-8-25-9-6-17(7-10-25)20-13-23-21-4-3-18(22)11-19(20)21;3-1(4)2(5)6/h3-4,11-15,17,23H,5-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid?
5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid has a molecular weight of 505.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]-1H-indole;oxalic acid is sourced from PubChem (CID 67758752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).