1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one

C22H17NO3 — CID 155195332

IUPAC1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one
SMILESC#CCOc1ccc2c3c(cccc13)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H17NO3/c1-3-13-26-20-12-11-19-21-17(20)5-4-6-18(21)22(24)23(19)14-15-7-9-16(25-2)10-8-15/h1,4-12H,13-14H2,2H3
InChIKeyLGULCXWLQGWOJE-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.02
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one

1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one (PubChem CID 155195332) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one
PubChem CID155195332
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one
SMILESC#CCOc1ccc2c3c(cccc13)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C22H17NO3/c1-3-13-26-20-12-11-19-21-17(20)5-4-6-18(21)22(24)23(19)14-15-7-9-16(25-2)10-8-15/h1,4-12H,13-14H2,2H3
InChIKeyLGULCXWLQGWOJE-UHFFFAOYSA-N
XLogP4.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194395
6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845
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
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
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
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
1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one
CID 144874581
7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 168966701
4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
CID 67819482

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one (CID 155195332) is 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one is C#CCOc1ccc2c3c(cccc13)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one?
The InChIKey is LGULCXWLQGWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-3-13-26-20-12-11-19-21-17(20)5-4-6-18(21)22(24)23(19)14-15-7-9-16(25-2)10-8-15/h1,4-12H,13-14H2,2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one?
1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one has a molecular weight of 343.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one is sourced from PubChem (CID 155195332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).