ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

C29H41N3O6 — CID 118100727

About ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (PubChem CID 118100727) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
• PubChem CID: 118100727
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCC(OC)CC4)CCN3C(=O)OC(C)(C)C)ccc2n1C
• InChI: InChI=1S/C29H41N3O6/c1-7-37-27(34)24-17-19-16-20(10-13-23(19)31(24)5)30-26(33)25-22(18-8-11-21(36-6)12-9-18)14-15-32(25)28(35)38-29(2,3)4/h10,13,16-18,21-22,25H,7-9,11-12,14-15H2,1-6H3,(H,30,33)/t18?,21?,22-,25-/m0/s1
• InChIKey: CGYFWNWIBJJMOA-OJDUGZSWSA-N
• XLogP: 5.12
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?

The IUPAC name of ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (CID 118100727) is ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?

The canonical SMILES for ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCC(OC)CC4)CCN3C(=O)OC(C)(C)C)ccc2n1C.

What is the InChIKey of ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?

The InChIKey is CGYFWNWIBJJMOA-OJDUGZSWSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-7-37-27(34)24-17-19-16-20(10-13-23(19)31(24)5)30-26(33)25-22(18-8-11-21(36-6)12-9-18)14-15-32(25)28(35)38-29(2,3)4/h10,13,16-18,21-22,25H,7-9,11-12,14-15H2,1-6H3,(H,30,33)/t18?,21?,22-,25-/m0/s1.

What are the key properties of ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?

ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 118100727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).