2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate

C28H37N3O3 — CID 143510951

IUPAC2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate
SMILESCC.CCCOC=O.CCOc1ccc2c(C#N)c(-c3ccc(N)cc3)n(C3CCCC3)c2c1
InChIInChI=1S/C22H23N3O.C4H8O2.C2H6/c1-2-26-18-11-12-19-20(14-23)22(15-7-9-16(24)10-8-15)25(21(19)13-18)17-5-3-4-6-17;1-2-3-6-4-5;1-2/h7-13,17H,2-6,24H2,1H3;4H,2-3H2,1H3;1-2H3
InChIKeyZMTLCEPIVAFACE-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.87
Rot. Bonds7

About 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate

2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate (PubChem CID 143510951) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate
PubChem CID143510951
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate
SMILESCC.CCCOC=O.CCOc1ccc2c(C#N)c(-c3ccc(N)cc3)n(C3CCCC3)c2c1
InChIInChI=1S/C22H23N3O.C4H8O2.C2H6/c1-2-26-18-11-12-19-20(14-23)22(15-7-9-16(24)10-8-15)25(21(19)13-18)17-5-3-4-6-17;1-2-3-6-4-5;1-2/h7-13,17H,2-6,24H2,1H3;4H,2-3H2,1H3;1-2H3
InChIKeyZMTLCEPIVAFACE-UHFFFAOYSA-N
XLogP6.87
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59425953
1-cyclobutyl-2-[4-(diethoxyphosphorylamino)phenyl]-5-ethoxyindole-3-carbonitrile
CID 59430508
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
CID 59425011
1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59426138
1-cyclobutyl-6-(2-methoxyethoxy)-2-phenylindole-3-carbonitrile
CID 91127779
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
2-(4-aminophenyl)-1-cyclobutyl-5-ethoxyindol-3-amine
CID 89344162
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
2-(4-aminophenyl)-1-cyclopropyl-6-hydroxyindole-3-carbonitrile
CID 59425735

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate?
The IUPAC name of 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate (CID 143510951) is 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate.
What is the SMILES notation for 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate?
The canonical SMILES for 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate is CC.CCCOC=O.CCOc1ccc2c(C#N)c(-c3ccc(N)cc3)n(C3CCCC3)c2c1.
What is the InChIKey of 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate?
The InChIKey is ZMTLCEPIVAFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O.C4H8O2.C2H6/c1-2-26-18-11-12-19-20(14-23)22(15-7-9-16(24)10-8-15)25(21(19)13-18)17-5-3-4-6-17;1-2-3-6-4-5;1-2/h7-13,17H,2-6,24H2,1H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate?
2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate has a molecular weight of 463.62 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-cyclopentyl-6-ethoxyindole-3-carbonitrile;ethane;propyl formate is sourced from PubChem (CID 143510951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).