2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone

C22H27NO2 — CID 4950634

IUPAC2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone
SMILESCCCCCCCOc1ccc(C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H27NO2/c1-2-3-4-5-8-17-25-20-13-11-19(12-14-20)22(24)23-16-15-18-9-6-7-10-21(18)23/h6-7,9-14H,2-5,8,15-17H2,1H3
InChIKeyRCAVKMWGQQCIEU-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.24
Rot. Bonds8

About 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone

2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone (PubChem CID 4950634) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone
PubChem CID4950634
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone
SMILESCCCCCCCOc1ccc(C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H27NO2/c1-2-3-4-5-8-17-25-20-13-11-19(12-14-20)22(24)23-16-15-18-9-6-7-10-21(18)23/h6-7,9-14H,2-5,8,15-17H2,1H3
InChIKeyRCAVKMWGQQCIEU-UHFFFAOYSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroindol-1-yl-[4-(2-ethoxyethoxy)phenyl]methanone
CID 17112600
(3-bromo-4-butoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 4955762
[4-(1-butylpiperidin-4-yl)oxyphenyl]-(2,3-dihydroindol-1-yl)methanone
CID 141158209
[4-(2,3-dihydroindole-1-carbonyl)phenyl] acetate
CID 578309
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-heptoxyanilino)ethanone
CID 54822111
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide
CID 4959758
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-pentylbenzamide
CID 109048720
ethyl N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]carbamate
CID 17463850
(3-bromo-4-ethoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 17073764

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone (CID 4950634) is 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone is CCCCCCCOc1ccc(C(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone?
The InChIKey is RCAVKMWGQQCIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-2-3-4-5-8-17-25-20-13-11-19(12-14-20)22(24)23-16-15-18-9-6-7-10-21(18)23/h6-7,9-14H,2-5,8,15-17H2,1H3.
What are the key properties of 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone?
2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone has a molecular weight of 337.46 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone is sourced from PubChem (CID 4950634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).