N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide

C25H21Cl2N3O — CID 58284971

IUPACN-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2ccc3c(c2)N(Cc2ccc(Cl)c(Cl)c2)CC3)c1
InChIInChI=1S/C25H21Cl2N3O/c26-22-8-5-17(13-23(22)27)16-30-12-9-18-6-7-20(15-24(18)30)19-3-1-4-21(14-19)25(31)29-11-2-10-28/h1,3-8,13-15H,2,9,11-12,16H2,(H,29,31)
InChIKeyMBRCUNBHJNJSQI-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.87
Rot. Bonds6

About N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide

N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide (PubChem CID 58284971) has the molecular formula C25H21Cl2N3O and a molecular weight of 450.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide
PubChem CID58284971
Molecular FormulaC25H21Cl2N3O
Molecular Weight450.37 g/mol
Exact Mass449.11
IUPAC NameN-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide
SMILESN#CCCNC(=O)c1cccc(-c2ccc3c(c2)N(Cc2ccc(Cl)c(Cl)c2)CC3)c1
InChIInChI=1S/C25H21Cl2N3O/c26-22-8-5-17(13-23(22)27)16-30-12-9-18-6-7-20(15-24(18)30)19-3-1-4-21(14-19)25(31)29-11-2-10-28/h1,3-8,13-15H,2,9,11-12,16H2,(H,29,31)
InChIKeyMBRCUNBHJNJSQI-UHFFFAOYSA-N
XLogP5.87
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-3-[1-(2,5-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58284983
N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
CID 11822549
5-[3-[1-(2,4-dichlorophenyl)-2,3-dihydroindol-6-yl]phenyl]-5-oxopentanenitrile
CID 58285015
N-(2-amino-2-oxoethyl)-3-[1-(2,3-dichlorophenyl)-2,3-dihydroindol-6-yl]benzamide
CID 58285014
N-hydroxy-4-[(8-pyridin-4-yl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889599
1-[(3,4-dichlorophenyl)methyl]-5-methyl-2,3-dihydroindol-6-amine
CID 83213196
N-(3-cyanopropyl)-2-(3,4-dichlorophenyl)acetamide
CID 63047177
2-chloro-N-(2-cyanoethyl)pyridine-4-carboxamide
CID 14054594
N-(2-aminophenyl)-3-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 126638230
3-(3,4-dichlorophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]propanamide
CID 110301281
4-(2,3-dihydroindol-1-ylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28569389
CID 69248758
CID 69248758

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide (CID 58284971) is N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide is N#CCCNC(=O)c1cccc(-c2ccc3c(c2)N(Cc2ccc(Cl)c(Cl)c2)CC3)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide?
The InChIKey is MBRCUNBHJNJSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O/c26-22-8-5-17(13-23(22)27)16-30-12-9-18-6-7-20(15-24(18)30)19-3-1-4-21(14-19)25(31)29-11-2-10-28/h1,3-8,13-15H,2,9,11-12,16H2,(H,29,31).
What are the key properties of N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide?
N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide has a molecular weight of 450.37 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-6-yl]benzamide is sourced from PubChem (CID 58284971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).