ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C87H119N15O10 — CID 157173458

About ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 157173458) has the molecular formula C87H119N15O10 and a molecular weight of 1535.00 g/mol. Its IUPAC name is ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 157173458
• Molecular Formula: C87H119N15O10
• Molecular Weight: 1535.00 g/mol
• Exact Mass: 1533.93
• IUPAC Name: ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(C)CC1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(C)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCCC1(C)C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCC[C@@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCC[C@H]1CC
• InChI: InChI=1S/2C18H25N3O2.3C17H23N3O2/c1-4-23-17(22)13-11-20-16-12(8-10-19-16)15(13)21-14-7-5-6-9-18(14,2)3;1-3-12-7-5-6-8-15(12)21-16-13-9-10-19-17(13)20-11-14(16)18(22)23-4-2;1-3-22-17(21)14-10-19-16-13(8-9-18-16)15(14)20-12-6-4-11(2)5-7-12;1-3-22-17(21)14-10-19-16-13(7-8-18-16)15(14)20-12-6-4-5-11(2)9-12;1-3-22-17(21)13-10-19-16-12(8-9-18-16)15(13)20-14-7-5-4-6-11(14)2/h8,10-11,14H,4-7,9H2,1-3H3,(H2,19,20,21);9-12,15H,3-8H2,1-2H3,(H2,19,20,21);8-12H,3-7H2,1-2H3,(H2,18,19,20);7-8,10-12H,3-6,9H2,1-2H3,(H2,18,19,20);8-11,14H,3-7H2,1-2H3,(H2,18,19,20)/t;12-,15+;;;11-,14+/m.1..0/s1
• InChIKey: ANSWLJYBAQRUTJ-XPJLWRKNSA-N
• XLogP: 19.43
• TPSA: 335.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.00
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 157173458) is ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(C)CC1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(C)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCCC1(C)C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCC[C@@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCC[C@H]1CC.

What is the InChIKey of ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is ANSWLJYBAQRUTJ-XPJLWRKNSA-N. The full InChI is InChI=1S/2C18H25N3O2.3C17H23N3O2/c1-4-23-17(22)13-11-20-16-12(8-10-19-16)15(13)21-14-7-5-6-9-18(14,2)3;1-3-12-7-5-6-8-15(12)21-16-13-9-10-19-17(13)20-11-14(16)18(22)23-4-2;1-3-22-17(21)14-10-19-16-13(8-9-18-16)15(14)20-12-6-4-11(2)5-7-12;1-3-22-17(21)14-10-19-16-13(7-8-18-16)15(14)20-12-6-4-5-11(2)9-12;1-3-22-17(21)13-10-19-16-12(8-9-18-16)15(13)20-14-7-5-4-6-11(14)2/h8,10-11,14H,4-7,9H2,1-3H3,(H2,19,20,21);9-12,15H,3-8H2,1-2H3,(H2,19,20,21);8-12H,3-7H2,1-2H3,(H2,18,19,20);7-8,10-12H,3-6,9H2,1-2H3,(H2,18,19,20);8-11,14H,3-7H2,1-2H3,(H2,18,19,20)/t;12-,15+;;;11-,14+/m.1..0/s1.

What are the key properties of ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1535.00 g/mol, XLogP of 19.43, 21 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2,2-dimethylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,2R)-2-ethylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,2S)-2-methylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 157173458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).