3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde

C28H23N3O3 — CID 170433632

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(C=O)c21
InChIInChI=1S/C28H23N3O3/c1-31-27-22(17-32)13-8-14-23(27)26(30-31)24-15-16-25(33-18-20-9-4-2-5-10-20)29-28(24)34-19-21-11-6-3-7-12-21/h2-17H,18-19H2,1H3
InChIKeyCORKMTRLSPLNGU-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.61
Rot. Bonds8

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

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde (PubChem CID 170433632) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
PubChem CID170433632
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(C=O)c21
InChIInChI=1S/C28H23N3O3/c1-31-27-22(17-32)13-8-14-23(27)26(30-31)24-15-16-25(33-18-20-9-4-2-5-10-20)29-28(24)34-19-21-11-6-3-7-12-21/h2-17H,18-19H2,1H3
InChIKeyCORKMTRLSPLNGU-UHFFFAOYSA-N
XLogP5.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918
CID 177198275
CID 177198275
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole
CID 177364507
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
CID 170322126
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
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
benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate
CID 170629828
benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 170617044
1-methyl-3-phenylindazole-7-carbaldehyde
CID 105497737
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]-1-methylindazole-7-carbaldehyde?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde (CID 170433632) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(C=O)c21.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde?
The InChIKey is CORKMTRLSPLNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-31-27-22(17-32)13-8-14-23(27)26(30-31)24-15-16-25(33-18-20-9-4-2-5-10-20)29-28(24)34-19-21-11-6-3-7-12-21/h2-17H,18-19H2,1H3.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde has a molecular weight of 449.51 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde is sourced from PubChem (CID 170433632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).