1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate

C31H38ClN5O8 — CID 67109573

About 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate

1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate (PubChem CID 67109573) has the molecular formula C31H38ClN5O8 and a molecular weight of 644.13 g/mol. Its IUPAC name is 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate
• PubChem CID: 67109573
• Molecular Formula: C31H38ClN5O8
• Molecular Weight: 644.13 g/mol
• Exact Mass: 643.24
• IUPAC Name: 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate
• SMILES: COCCOC(=O)OC(C)OC(=O)c1cccc2c1cc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C31H38ClN5O8/c1-19(2)36-12-10-22(11-13-36)34-29(39)26-16-24-23(30(40)44-20(3)45-31(41)43-15-14-42-4)6-5-7-25(24)37(26)18-28(38)35-27-9-8-21(32)17-33-27/h5-9,16-17,19-20,22H,10-15,18H2,1-4H3,(H,34,39)(H,33,35,38)
• InChIKey: NKOMKUFDDYCESY-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 150.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.13
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate?

The IUPAC name of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate (CID 67109573) is 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate.

What is the SMILES notation for 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate?

The canonical SMILES for 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate is COCCOC(=O)OC(C)OC(=O)c1cccc2c1cc(C(=O)NC1CCN(C(C)C)CC1)n2CC(=O)Nc1ccc(Cl)cn1.

What is the InChIKey of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate?

The InChIKey is NKOMKUFDDYCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O8/c1-19(2)36-12-10-22(11-13-36)34-29(39)26-16-24-23(30(40)44-20(3)45-31(41)43-15-14-42-4)6-5-7-25(24)37(26)18-28(38)35-27-9-8-21(32)17-33-27/h5-9,16-17,19-20,22H,10-15,18H2,1-4H3,(H,34,39)(H,33,35,38).

What are the key properties of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate?

1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate has a molecular weight of 644.13 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethoxycarbonyloxy)ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylate is sourced from PubChem (CID 67109573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).