methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate

C37H46N2O4 — CID 171845476

About methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate

methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 171845476) has the molecular formula C37H46N2O4 and a molecular weight of 582.79 g/mol. Its IUPAC name is methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate
• PubChem CID: 171845476
• Molecular Formula: C37H46N2O4
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.35
• IUPAC Name: methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)Oc1cccc(Cc2cn(CC(C)C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)(C)C)c4)ccc23)c1
• InChI: InChI=1S/C37H46N2O4/c1-24(2)22-39-23-29(18-26-12-10-15-31(19-26)43-37(7,8)35(41)42-9)32-17-16-28(21-33(32)39)34(40)38-25(3)27-13-11-14-30(20-27)36(4,5)6/h10-17,19-21,23-25H,18,22H2,1-9H3,(H,38,40)/t25-/m0/s1
• InChIKey: IENIHXTXLSZLKU-VWLOTQADSA-N
• XLogP: 8.01
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate?

The IUPAC name of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate (CID 171845476) is methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1cccc(Cc2cn(CC(C)C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)(C)C)c4)ccc23)c1.

What is the InChIKey of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate?

The InChIKey is IENIHXTXLSZLKU-VWLOTQADSA-N. The full InChI is InChI=1S/C37H46N2O4/c1-24(2)22-39-23-29(18-26-12-10-15-31(19-26)43-37(7,8)35(41)42-9)32-17-16-28(21-33(32)39)34(40)38-25(3)27-13-11-14-30(20-27)36(4,5)6/h10-17,19-21,23-25H,18,22H2,1-9H3,(H,38,40)/t25-/m0/s1.

What are the key properties of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate?

methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 582.79 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 171845476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).