2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide

C116H114N16O12 — CID 157077270

IUPAC2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide
SMILESCCn1c(-c2ccc(C(=O)N3CCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NC3CC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCO)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)Nc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C26H30N4O3.C25H21N3O2.2C22H21N3O2.C21H21N3O3/c1-3-30-24-17-21(32-2)9-10-22(24)23(18-27)25(30)19-5-7-20(8-6-19)26(31)28-11-4-12-29-13-15-33-16-14-29;1-3-28-23-15-20(30-2)13-14-21(23)22(16-26)24(28)17-9-11-18(12-10-17)25(29)27-19-7-5-4-6-8-19;1-3-25-20-13-17(27-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)22(26)24-11-4-12-24;1-3-25-20-12-17(27-2)10-11-18(20)19(13-23)21(25)14-4-6-15(7-5-14)22(26)24-16-8-9-16;1-3-24-19-12-16(27-2)8-9-17(19)18(13-22)20(24)14-4-6-15(7-5-14)21(26)23-10-11-25/h5-10,17H,3-4,11-16H2,1-2H3,(H,28,31);4-15H,3H2,1-2H3,(H,27,29);5-10,13H,3-4,11-12H2,1-2H3;4-7,10-12,16H,3,8-9H2,1-2H3,(H,24,26);4-9,12,25H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyADCQMAORXQNTDC-UHFFFAOYSA-N
MW1924.29 g/mol
LogP20.21
Rot. Bonds28

About 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide

2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide (PubChem CID 157077270) has the molecular formula C116H114N16O12 and a molecular weight of 1924.29 g/mol. Its IUPAC name is 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide.

Molecular Properties

Compound Name2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide
PubChem CID157077270
Molecular FormulaC116H114N16O12
Molecular Weight1924.29 g/mol
Exact Mass1922.88
IUPAC Name2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide
SMILESCCn1c(-c2ccc(C(=O)N3CCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NC3CC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCO)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)Nc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C26H30N4O3.C25H21N3O2.2C22H21N3O2.C21H21N3O3/c1-3-30-24-17-21(32-2)9-10-22(24)23(18-27)25(30)19-5-7-20(8-6-19)26(31)28-11-4-12-29-13-15-33-16-14-29;1-3-28-23-15-20(30-2)13-14-21(23)22(16-26)24(28)17-9-11-18(12-10-17)25(29)27-19-7-5-4-6-8-19;1-3-25-20-13-17(27-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)22(26)24-11-4-12-24;1-3-25-20-12-17(27-2)10-11-18(20)19(13-23)21(25)14-4-6-15(7-5-14)22(26)24-16-8-9-16;1-3-24-19-12-16(27-2)8-9-17(19)18(13-22)20(24)14-4-6-15(7-5-14)21(26)23-10-11-25/h5-10,17H,3-4,11-16H2,1-2H3,(H,28,31);4-15H,3H2,1-2H3,(H,27,29);5-10,13H,3-4,11-12H2,1-2H3;4-7,10-12,16H,3,8-9H2,1-2H3,(H,24,26);4-9,12,25H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyADCQMAORXQNTDC-UHFFFAOYSA-N
XLogP20.21
TPSA359.16 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms144
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.29
LogP ≤ 520.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide?
The IUPAC name of 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide (CID 157077270) is 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide.
What is the SMILES notation for 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide?
The canonical SMILES for 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide is CCn1c(-c2ccc(C(=O)N3CCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NC3CC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)NCCO)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)Nc3ccccc3)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide?
The InChIKey is ADCQMAORXQNTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3.C25H21N3O2.2C22H21N3O2.C21H21N3O3/c1-3-30-24-17-21(32-2)9-10-22(24)23(18-27)25(30)19-5-7-20(8-6-19)26(31)28-11-4-12-29-13-15-33-16-14-29;1-3-28-23-15-20(30-2)13-14-21(23)22(16-26)24(28)17-9-11-18(12-10-17)25(29)27-19-7-5-4-6-8-19;1-3-25-20-13-17(27-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)22(26)24-11-4-12-24;1-3-25-20-12-17(27-2)10-11-18(20)19(13-23)21(25)14-4-6-15(7-5-14)22(26)24-16-8-9-16;1-3-24-19-12-16(27-2)8-9-17(19)18(13-22)20(24)14-4-6-15(7-5-14)21(26)23-10-11-25/h5-10,17H,3-4,11-16H2,1-2H3,(H,28,31);4-15H,3H2,1-2H3,(H,27,29);5-10,13H,3-4,11-12H2,1-2H3;4-7,10-12,16H,3,8-9H2,1-2H3,(H,24,26);4-9,12,25H,3,10-11H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide?
2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide has a molecular weight of 1924.29 g/mol, XLogP of 20.21, 28 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidine-1-carbonyl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-cyclopropylbenzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(2-hydroxyethyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-phenylbenzamide is sourced from PubChem (CID 157077270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).