2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde

C39H36N2O3 — CID 175619851

IUPAC2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde
SMILESCOC1(c2ccccc2C=O)c2ccc(N3C4=C(CCC=C4)CC3C)cc2Oc2cc(N3c4ccccc4CC3C)ccc21
InChIInChI=1S/C39H36N2O3/c1-25-20-27-10-5-8-14-35(27)40(25)30-16-18-33-37(22-30)44-38-23-31(41-26(2)21-28-11-6-9-15-36(28)41)17-19-34(38)39(33,43-3)32-13-7-4-12-29(32)24-42/h4-5,7-10,12-19,22-26H,6,11,20-21H2,1-3H3
InChIKeyYBHHUTQOUKRVNE-UHFFFAOYSA-N
MW580.73 g/mol
LogP8.83
Rot. Bonds5

About 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde

2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde (PubChem CID 175619851) has the molecular formula C39H36N2O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde.

Molecular Properties

Compound Name2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde
PubChem CID175619851
Molecular FormulaC39H36N2O3
Molecular Weight580.73 g/mol
Exact Mass580.27
IUPAC Name2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde
SMILESCOC1(c2ccccc2C=O)c2ccc(N3C4=C(CCC=C4)CC3C)cc2Oc2cc(N3c4ccccc4CC3C)ccc21
InChIInChI=1S/C39H36N2O3/c1-25-20-27-10-5-8-14-35(27)40(25)30-16-18-33-37(22-30)44-38-23-31(41-26(2)21-28-11-6-9-15-36(28)41)17-19-34(38)39(33,43-3)32-13-7-4-12-29(32)24-42/h4-5,7-10,12-19,22-26H,6,11,20-21H2,1-3H3
InChIKeyYBHHUTQOUKRVNE-UHFFFAOYSA-N
XLogP8.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-2,3,4,5-tetrahydroindole-1-carbaldehyde
CID 145236764
(2R)-2-methyl-2,3-dihydroindole-1-carbaldehyde
CID 141029511
2-methyl-1-(4-phenylphenyl)-2,3-dihydroindole
CID 20685477
1-[2-hydroxy-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanone
CID 79600921
3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzaldehyde
CID 63051201
2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 104500136
2-methyl-1-(4-nitrophenyl)-2,3-dihydroindole
CID 102141492
1-[4-(chloromethyl)-3-methylphenyl]-2-methyl-2,3-dihydroindole
CID 63540213
2-chloro-4-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 55194409
1-[4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]-3-phenylurea
CID 112989569
4-chloro-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-5-carbaldehyde
CID 66336040
[2-bromo-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]methanamine
CID 107274667

Frequently Asked Questions

What is the IUPAC name of 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde?
The IUPAC name of 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde (CID 175619851) is 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde.
What is the SMILES notation for 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde?
The canonical SMILES for 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde is COC1(c2ccccc2C=O)c2ccc(N3C4=C(CCC=C4)CC3C)cc2Oc2cc(N3c4ccccc4CC3C)ccc21.
What is the InChIKey of 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde?
The InChIKey is YBHHUTQOUKRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O3/c1-25-20-27-10-5-8-14-35(27)40(25)30-16-18-33-37(22-30)44-38-23-31(41-26(2)21-28-11-6-9-15-36(28)41)17-19-34(38)39(33,43-3)32-13-7-4-12-29(32)24-42/h4-5,7-10,12-19,22-26H,6,11,20-21H2,1-3H3.
What are the key properties of 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde?
2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde has a molecular weight of 580.73 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)-6-(2-methyl-2,3,4,5-tetrahydroindol-1-yl)xanthen-9-yl]benzaldehyde is sourced from PubChem (CID 175619851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).