3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile

C34H36ClN7O4S — CID 140611728

About 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile

3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile (PubChem CID 140611728) has the molecular formula C34H36ClN7O4S and a molecular weight of 674.23 g/mol. Its IUPAC name is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
• PubChem CID: 140611728
• Molecular Formula: C34H36ClN7O4S
• Molecular Weight: 674.23 g/mol
• Exact Mass: 673.22
• IUPAC Name: 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
• SMILES: CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C(C)C)c3)CC2)CN(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
• InChI: InChI=1S/C34H36ClN7O4S/c1-5-46-33-27(8-10-31(35)39-33)34(41-16-14-40(15-17-41)25-12-13-37-29(19-25)23(2)3)22-42(30-9-6-24(20-36)18-28(30)34)47(43,44)32-11-7-26(45-4)21-38-32/h6-13,18-19,21,23H,5,14-17,22H2,1-4H3
• InChIKey: ZGBOJNBGMVCXGB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 124.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.23
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?

The IUPAC name of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile (CID 140611728) is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile.

What is the SMILES notation for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?

The canonical SMILES for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile is CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C(C)C)c3)CC2)CN(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21.

What is the InChIKey of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?

The InChIKey is ZGBOJNBGMVCXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN7O4S/c1-5-46-33-27(8-10-31(35)39-33)34(41-16-14-40(15-17-41)25-12-13-37-29(19-25)23(2)3)22-42(30-9-6-24(20-36)18-28(30)34)47(43,44)32-11-7-26(45-4)21-38-32/h6-13,18-19,21,23H,5,14-17,22H2,1-4H3.

What are the key properties of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?

3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile has a molecular weight of 674.23 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile is sourced from PubChem (CID 140611728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).