2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C84H77N9O6 — CID 157357362

About 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 157357362) has the molecular formula C84H77N9O6 and a molecular weight of 1308.60 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 157357362
• Molecular Formula: C84H77N9O6
• Molecular Weight: 1308.60 g/mol
• Exact Mass: 1307.60
• IUPAC Name: 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.N#Cc1cc(-c2cccc3[nH]c(-c4cccc(N5CCOCC5)c4)cc23)ccc1OC1CCOCC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1
• InChI: InChI=1S/C30H29N3O3.C29H27N3O2.C25H21N3O/c31-20-23-17-21(7-8-30(23)36-25-9-13-34-14-10-25)26-5-2-6-28-27(26)19-29(32-28)22-3-1-4-24(18-22)33-11-15-35-16-12-33;30-18-23-16-22(8-11-29(23)34-19-20-4-5-20)25-2-1-3-27-26(25)17-28(31-27)21-6-9-24(10-7-21)32-12-14-33-15-13-32;26-17-18-3-1-4-20(15-18)22-5-2-6-24-23(22)16-25(27-24)19-7-9-21(10-8-19)28-11-13-29-14-12-28/h1-8,17-19,25,32H,9-16H2;1-3,6-11,16-17,20,31H,4-5,12-15,19H2;1-10,15-16,27H,11-14H2
• InChIKey: BIGADUXQGLGGFL-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 183.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.60
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 157357362) is 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.N#Cc1cc(-c2cccc3[nH]c(-c4cccc(N5CCOCC5)c4)cc23)ccc1OC1CCOCC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1.

What is the InChIKey of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is BIGADUXQGLGGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3.C29H27N3O2.C25H21N3O/c31-20-23-17-21(7-8-30(23)36-25-9-13-34-14-10-25)26-5-2-6-28-27(26)19-29(32-28)22-3-1-4-24(18-22)33-11-15-35-16-12-33;30-18-23-16-22(8-11-29(23)34-19-20-4-5-20)25-2-1-3-27-26(25)17-28(31-27)21-6-9-24(10-7-21)32-12-14-33-15-13-32;26-17-18-3-1-4-20(15-18)22-5-2-6-24-23(22)16-25(27-24)19-7-9-21(10-8-19)28-11-13-29-14-12-28/h1-8,17-19,25,32H,9-16H2;1-3,6-11,16-17,20,31H,4-5,12-15,19H2;1-10,15-16,27H,11-14H2.

What are the key properties of 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1308.60 g/mol, XLogP of 16.98, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 157357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).