3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole

C34H28BrN3O2 — CID 177364507

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole
SMILESCc1cc(Br)ccc1-c1cccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c12
InChIInChI=1S/C34H28BrN3O2/c1-23-20-26(35)16-17-27(23)28-14-9-15-29-32(37-38(2)33(28)29)30-18-19-31(39-21-24-10-5-3-6-11-24)36-34(30)40-22-25-12-7-4-8-13-25/h3-20H,21-22H2,1-2H3
InChIKeyMVFJRNRUGGVGTM-UHFFFAOYSA-N
MW590.52 g/mol
LogP8.53
Rot. Bonds8

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole (PubChem CID 177364507) has the molecular formula C34H28BrN3O2 and a molecular weight of 590.52 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole
PubChem CID177364507
Molecular FormulaC34H28BrN3O2
Molecular Weight590.52 g/mol
Exact Mass589.14
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole
SMILESCc1cc(Br)ccc1-c1cccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c12
InChIInChI=1S/C34H28BrN3O2/c1-23-20-26(35)16-17-27(23)28-14-9-15-29-32(37-38(2)33(28)29)30-18-19-31(39-21-24-10-5-3-6-11-24)36-34(30)40-22-25-12-7-4-8-13-25/h3-20H,21-22H2,1-2H3
InChIKeyMVFJRNRUGGVGTM-UHFFFAOYSA-N
XLogP8.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 177198275
CID 177198275
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
CID 170433632
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
CID 170322126
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-ol
CID 170321681
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-amine
CID 170321835
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 163203487
2-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]ethyl methanesulfonate
CID 170433300
4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 170433417
3-(5-bromo-2-pyridinyl)-2,6-bis(phenylmethoxy)pyridine
CID 167474815
tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432512
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 170432567

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole (CID 177364507) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole is Cc1cc(Br)ccc1-c1cccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c12.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole?
The InChIKey is MVFJRNRUGGVGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrN3O2/c1-23-20-26(35)16-17-27(23)28-14-9-15-29-32(37-38(2)33(28)29)30-18-19-31(39-21-24-10-5-3-6-11-24)36-34(30)40-22-25-12-7-4-8-13-25/h3-20H,21-22H2,1-2H3.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole has a molecular weight of 590.52 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole is sourced from PubChem (CID 177364507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).