6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one

C25H27NO5 — CID 155194395

IUPAC6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
SMILESCCOC(COc1ccc2c3c(cccc13)C(=O)N2Cc1ccc(OC)cc1)OCC
InChIInChI=1S/C25H27NO5/c1-4-29-23(30-5-2)16-31-22-14-13-21-24-19(22)7-6-8-20(24)25(27)26(21)15-17-9-11-18(28-3)12-10-17/h6-14,23H,4-5,15-16H2,1-3H3
InChIKeySVGAQERZRNBDJO-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.79
Rot. Bonds10

About 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one

6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one (PubChem CID 155194395) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
PubChem CID155194395
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
SMILESCCOC(COc1ccc2c3c(cccc13)C(=O)N2Cc1ccc(OC)cc1)OCC
InChIInChI=1S/C25H27NO5/c1-4-29-23(30-5-2)16-31-22-14-13-21-24-19(22)7-6-8-20(24)25(27)26(21)15-17-9-11-18(28-3)12-10-17/h6-14,23H,4-5,15-16H2,1-3H3
InChIKeySVGAQERZRNBDJO-UHFFFAOYSA-N
XLogP4.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one
CID 155195332
6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845
6,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 10741234
14,15-dimethoxy-10-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 10505727
4-[4-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]-1,4-diazepan-1-yl]butanenitrile
CID 10456648
9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 163259541
1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one
CID 144874581
1-ethyl-N-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 90654880
5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid
CID 168966645
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461
N-(2,5-dimethoxyphenyl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 1244587
13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 10993680

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
The IUPAC name of 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one (CID 155194395) is 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one is CCOC(COc1ccc2c3c(cccc13)C(=O)N2Cc1ccc(OC)cc1)OCC.
What is the InChIKey of 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
The InChIKey is SVGAQERZRNBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-29-23(30-5-2)16-31-22-14-13-21-24-19(22)7-6-8-20(24)25(27)26(21)15-17-9-11-18(28-3)12-10-17/h6-14,23H,4-5,15-16H2,1-3H3.
What are the key properties of 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one?
6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one has a molecular weight of 421.49 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 155194395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).