2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile

C83H77N11O5 — CID 158600197

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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile (PubChem CID 158600197) has the molecular formula C83H77N11O5 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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile
• PubChem CID: 158600197
• Molecular Formula: C83H77N11O5
• Molecular Weight: 1308.60 g/mol
• Exact Mass: 1307.61
• 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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1
• InChI: InChI=1S/C29H29N5O2.C29H27N3O2.C25H21N3O/c30-18-22-16-20(4-6-28(22)36-23-8-14-35-15-9-23)24-2-1-3-26-25(24)17-27(33-26)21-5-7-29(32-19-21)34-12-10-31-11-13-34;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/h1-7,16-17,19,23,31,33H,8-15H2;1-3,6-11,16-17,20,31H,4-5,12-15,19H2;1-10,15-16,27H,11-14H2
• InChIKey: HVNQYVMRSRXYHJ-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 199.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.60
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile (CID 158600197) 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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)nc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OCC1CC1.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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile?

The InChIKey is HVNQYVMRSRXYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2.C29H27N3O2.C25H21N3O/c30-18-22-16-20(4-6-28(22)36-23-8-14-35-15-9-23)24-2-1-3-26-25(24)17-27(33-26)21-5-7-29(32-19-21)34-12-10-31-11-13-34;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/h1-7,16-17,19,23,31,33H,8-15H2;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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 1308.60 g/mol, XLogP of 15.95, 14 rotatable bonds, 4 hydrogen bond donors, and 13 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;2-(oxan-4-yloxy)-5-[2-(6-piperazin-1-yl-3-pyridinyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 158600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).