7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide

C29H42ClN5O6 — CID 170027893

About 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide

7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide (PubChem CID 170027893) has the molecular formula C29H42ClN5O6 and a molecular weight of 592.14 g/mol. Its IUPAC name is 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide
• PubChem CID: 170027893
• Molecular Formula: C29H42ClN5O6
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.28
• IUPAC Name: 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide
• SMILES: COCCOCCOc1ccc(Cl)c2[nH]c(C(=O)NC(CC(C)(C)C)C(=O)NC(C#N)CC3CCCNC3O)cc12
• InChI: InChI=1S/C29H42ClN5O6/c1-29(2,3)16-23(28(38)33-19(17-31)14-18-6-5-9-32-26(18)36)35-27(37)22-15-20-24(8-7-21(30)25(20)34-22)41-13-12-40-11-10-39-4/h7-8,15,18-19,23,26,32,34,36H,5-6,9-14,16H2,1-4H3,(H,33,38)(H,35,37)
• InChIKey: UNXDZUNRDNWGNU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 157.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide?

The IUPAC name of 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide (CID 170027893) is 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide.

What is the SMILES notation for 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide?

The canonical SMILES for 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide is COCCOCCOc1ccc(Cl)c2[nH]c(C(=O)NC(CC(C)(C)C)C(=O)NC(C#N)CC3CCCNC3O)cc12.

What is the InChIKey of 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide?

The InChIKey is UNXDZUNRDNWGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN5O6/c1-29(2,3)16-23(28(38)33-19(17-31)14-18-6-5-9-32-26(18)36)35-27(37)22-15-20-24(8-7-21(30)25(20)34-22)41-13-12-40-11-10-39-4/h7-8,15,18-19,23,26,32,34,36H,5-6,9-14,16H2,1-4H3,(H,33,38)(H,35,37).

What are the key properties of 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide?

7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide has a molecular weight of 592.14 g/mol, XLogP of 3.11, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[1-[[1-cyano-2-(2-hydroxypiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(2-methoxyethoxy)ethoxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 170027893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).