5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one

C19H18INO — CID 57210180

IUPAC5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one
SMILESCc1c(I)ccc2c1C(=CC1=CC3=C(CCCC3)C1)C(=O)N2
InChIInChI=1S/C19H18INO/c1-11-16(20)6-7-17-18(11)15(19(22)21-17)10-12-8-13-4-2-3-5-14(13)9-12/h6-8,10H,2-5,9H2,1H3,(H,21,22)
InChIKeyNMQKQKOXSKDPGX-UHFFFAOYSA-N
MW403.26 g/mol
LogP5.14
Rot. Bonds1

About 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one

5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one (PubChem CID 57210180) has the molecular formula C19H18INO and a molecular weight of 403.26 g/mol. Its IUPAC name is 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one
PubChem CID57210180
Molecular FormulaC19H18INO
Molecular Weight403.26 g/mol
Exact Mass403.04
IUPAC Name5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one
SMILESCc1c(I)ccc2c1C(=CC1=CC3=C(CCCC3)C1)C(=O)N2
InChIInChI=1S/C19H18INO/c1-11-16(20)6-7-17-18(11)15(19(22)21-17)10-12-8-13-4-2-3-5-14(13)9-12/h6-8,10H,2-5,9H2,1H3,(H,21,22)
InChIKeyNMQKQKOXSKDPGX-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
CID 57074077
4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid
CID 57141753
5-bromo-4-methyl-3-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57067741
5-bromo-3-[(4-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57307455
5-iodo-4-methyl-1,3-dihydroindol-2-one
CID 23444684
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 57037010
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57099549
5-ethyl-3-[(3-methyl-4,5,6,7-tetrahydro-1H-inden-2-yl)methylidene]-1H-indol-2-one
CID 57269409
5-bromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57258764
5-bromo-3-[(2-chloro-4-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57038682

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one (CID 57210180) is 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one is Cc1c(I)ccc2c1C(=CC1=CC3=C(CCCC3)C1)C(=O)N2.
What is the InChIKey of 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is NMQKQKOXSKDPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO/c1-11-16(20)6-7-17-18(11)15(19(22)21-17)10-12-8-13-4-2-3-5-14(13)9-12/h6-8,10H,2-5,9H2,1H3,(H,21,22).
What are the key properties of 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one?
5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 403.26 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 57210180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).