5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole

C32H22Br2N4 — CID 16721060

IUPAC5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole
SMILESBrc1ccc2[nH]cc(C(c3cn(-c4ccccc4)nc3-c3ccccc3)c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C32H22Br2N4/c33-21-11-13-29-24(15-21)26(17-35-29)31(27-18-36-30-14-12-22(34)16-25(27)30)28-19-38(23-9-5-2-6-10-23)37-32(28)20-7-3-1-4-8-20/h1-19,31,35-36H
InChIKeyKMZJTACKNGCPRC-UHFFFAOYSA-N
MW622.36 g/mol
LogP9.21
Rot. Bonds5

About 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole

5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole (PubChem CID 16721060) has the molecular formula C32H22Br2N4 and a molecular weight of 622.36 g/mol. Its IUPAC name is 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole
PubChem CID16721060
Molecular FormulaC32H22Br2N4
Molecular Weight622.36 g/mol
Exact Mass620.02
IUPAC Name5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole
SMILESBrc1ccc2[nH]cc(C(c3cn(-c4ccccc4)nc3-c3ccccc3)c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C32H22Br2N4/c33-21-11-13-29-24(15-21)26(17-35-29)31(27-18-36-30-14-12-22(34)16-25(27)30)28-19-38(23-9-5-2-6-10-23)37-32(28)20-7-3-1-4-8-20/h1-19,31,35-36H
InChIKeyKMZJTACKNGCPRC-UHFFFAOYSA-N
XLogP9.21
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.36
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole?
The IUPAC name of 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole (CID 16721060) is 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole is Brc1ccc2[nH]cc(C(c3cn(-c4ccccc4)nc3-c3ccccc3)c3c[nH]c4ccc(Br)cc34)c2c1.
What is the InChIKey of 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole?
The InChIKey is KMZJTACKNGCPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Br2N4/c33-21-11-13-29-24(15-21)26(17-35-29)31(27-18-36-30-14-12-22(34)16-25(27)30)28-19-38(23-9-5-2-6-10-23)37-32(28)20-7-3-1-4-8-20/h1-19,31,35-36H.
What are the key properties of 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole?
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole has a molecular weight of 622.36 g/mol, XLogP of 9.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-bromo-1H-indol-3-yl)-(1,3-diphenylpyrazol-4-yl)methyl]-1H-indole is sourced from PubChem (CID 16721060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).