6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile

C94H94N12O9 — CID 160611605

About 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile

6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile (PubChem CID 160611605) has the molecular formula C94H94N12O9 and a molecular weight of 1535.86 g/mol. Its IUPAC name is 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
• PubChem CID: 160611605
• Molecular Formula: C94H94N12O9
• Molecular Weight: 1535.86 g/mol
• Exact Mass: 1534.73
• IUPAC Name: 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C2COC2)C1.N#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCN(C5COC5)CC4)cc2)C3)ccc1OC1CCOCC1.N#Cc1nc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C33H34N4O3.C32H32N4O3.C29H28N4O3/c34-20-26-17-24(3-6-33(26)40-29-8-15-38-16-9-29)30-7-10-35-32-19-25(18-31(30)32)23-1-4-27(5-2-23)36-11-13-37(14-12-36)28-21-39-22-28;33-18-24-16-23(6-9-32(24)39-27-10-11-36(19-27)26-20-38-21-26)28-2-1-3-30-29(28)17-31(34-30)22-4-7-25(8-5-22)35-12-14-37-15-13-35;30-19-28-29(36-22-10-14-34-15-11-22)9-8-26(32-28)23-2-1-3-25-24(23)18-27(31-25)20-4-6-21(7-5-20)33-12-16-35-17-13-33/h1-7,10,17-18,28-29H,8-9,11-16,19,21-22H2;1-9,16-17,26-27,34H,10-15,19-21H2;1-9,18,22,31H,10-17H2/t;27-;/m.1./s1
• InChIKey: RFODXLKIKKZAKC-AGLWJIJVSA-N
• XLogP: 15.02
• TPSA: 228.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.86
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The IUPAC name of 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile (CID 160611605) is 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The canonical SMILES for 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C2COC2)C1.N#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCN(C5COC5)CC4)cc2)C3)ccc1OC1CCOCC1.N#Cc1nc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The InChIKey is RFODXLKIKKZAKC-AGLWJIJVSA-N. The full InChI is InChI=1S/C33H34N4O3.C32H32N4O3.C29H28N4O3/c34-20-26-17-24(3-6-33(26)40-29-8-15-38-16-9-29)30-7-10-35-32-19-25(18-31(30)32)23-1-4-27(5-2-23)36-11-13-37(14-12-36)28-21-39-22-28;33-18-24-16-23(6-9-32(24)39-27-10-11-36(19-27)26-20-38-21-26)28-2-1-3-30-29(28)17-31(34-30)22-4-7-25(8-5-22)35-12-14-37-15-13-35;30-19-28-29(36-22-10-14-34-15-11-22)9-8-26(32-28)23-2-1-3-25-24(23)18-27(31-25)20-4-6-21(7-5-20)33-12-16-35-17-13-33/h1-7,10,17-18,28-29H,8-9,11-16,19,21-22H2;1-9,16-17,26-27,34H,10-15,19-21H2;1-9,18,22,31H,10-17H2/t;27-;/m.1./s1.

What are the key properties of 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile has a molecular weight of 1535.86 g/mol, XLogP of 15.02, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 160611605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).