2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide

C22H21N5O — CID 140673421

IUPAC2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1c2ccccc2CC1/C(N)=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H21N5O/c23-21(20-14-15-6-4-5-9-19(15)27(20)22(24)25)26-16-10-12-18(13-11-16)28-17-7-2-1-3-8-17/h1-13,20H,14H2,(H2,23,26)(H3,24,25)
InChIKeyJIGWGDIXILASLH-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.79
Rot. Bonds4

About 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide

2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide (PubChem CID 140673421) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide.

Molecular Properties

Compound Name2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide
PubChem CID140673421
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1c2ccccc2CC1/C(N)=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H21N5O/c23-21(20-14-15-6-4-5-9-19(15)27(20)22(24)25)26-16-10-12-18(13-11-16)28-17-7-2-1-3-8-17/h1-13,20H,14H2,(H2,23,26)(H3,24,25)
InChIKeyJIGWGDIXILASLH-UHFFFAOYSA-N
XLogP3.79
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-phenoxyphenyl)cyclopropanecarboximidamide
CID 63174147
N'-[N'-(4-phenoxyphenyl)carbamimidoyl]-2,3-dihydroindole-1-carboximidamide
CID 123661378
N'-[N'-(4-phenoxyphenyl)carbamimidoyl]-2,3-dihydroindole-1-carboximidamide
CID 118045237
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 71669841
2-methyl-1-(4-phenoxyphenyl)sulfonyl-2,3-dihydroindole
CID 43915536
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082277
2-(4-phenoxyphenoxy)ethanimidamide
CID 24695247
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-[4-[(R)-methylsulfinyl]benzoyl]-2,3-dihydroindole-2-carboxamide
CID 95146370
(2R)-1-(4-chlorobenzoyl)-2,3-dihydroindole-2-carboxamide
CID 41428763
1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764223

Frequently Asked Questions

What is the IUPAC name of 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide?
The IUPAC name of 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide (CID 140673421) is 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide.
What is the SMILES notation for 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide?
The canonical SMILES for 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide is [H]/N=C(\N)N1c2ccccc2CC1/C(N)=N/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide?
The InChIKey is JIGWGDIXILASLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-21(20-14-15-6-4-5-9-19(15)27(20)22(24)25)26-16-10-12-18(13-11-16)28-17-7-2-1-3-8-17/h1-13,20H,14H2,(H2,23,26)(H3,24,25).
What are the key properties of 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide?
2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide has a molecular weight of 371.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(4-phenoxyphenyl)-2,3-dihydroindole-1,2-dicarboximidamide is sourced from PubChem (CID 140673421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).