2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole

C29H21BrN2 — CID 139094846

IUPAC2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole
SMILESBrc1ccc2[nH]cc(-c3c(C(c4ccccc4)c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C29H21BrN2/c30-21-15-16-25-23(17-21)24(18-31-25)28-22-13-7-8-14-26(22)32-29(28)27(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18,27,31-32H
InChIKeyHTIHWASZUQXGTQ-UHFFFAOYSA-N
MW477.41 g/mol
LogP8.26
Rot. Bonds4

About 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole

2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole (PubChem CID 139094846) has the molecular formula C29H21BrN2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole.

Molecular Properties

Compound Name2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole
PubChem CID139094846
Molecular FormulaC29H21BrN2
Molecular Weight477.41 g/mol
Exact Mass476.09
IUPAC Name2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole
SMILESBrc1ccc2[nH]cc(-c3c(C(c4ccccc4)c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C29H21BrN2/c30-21-15-16-25-23(17-21)24(18-31-25)28-22-13-7-8-14-26(22)32-29(28)27(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18,27,31-32H
InChIKeyHTIHWASZUQXGTQ-UHFFFAOYSA-N
XLogP8.26
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

3,3'-Diindolylmethane
CID 3071
5-Bromoindole
CID 24905
5-Bromotryptamine
CID 77158
2-(5-bromo-1H-indol-3-yl)acetonitrile
CID 13805944
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
9-Bromoellipticine
CID 97080
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 6618861
6-bromo-9H-pyrido(3,4-b)indole
CID 162883
Aplicyanin A
CID 16718383
Indole, 5-bromo-3-(dimethylamino)methyl-
CID 13249
3-Indolecarboxylaldehyde, azine
CID 135400613

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole?
The IUPAC name of 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole (CID 139094846) is 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole.
What is the SMILES notation for 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole?
The canonical SMILES for 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole is Brc1ccc2[nH]cc(-c3c(C(c4ccccc4)c4ccccc4)[nH]c4ccccc34)c2c1.
What is the InChIKey of 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole?
The InChIKey is HTIHWASZUQXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2/c30-21-15-16-25-23(17-21)24(18-31-25)28-22-13-7-8-14-26(22)32-29(28)27(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18,27,31-32H.
What are the key properties of 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole?
2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole has a molecular weight of 477.41 g/mol, XLogP of 8.26, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole is sourced from PubChem (CID 139094846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).