tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C35H38N4O3 — CID 121438242

About tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438242) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438242
• Molecular Formula: C35H38N4O3
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.29
• IUPAC Name: tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(C#N)cc3N3CCCC3)cc12
• InChI: InChI=1S/C35H38N4O3/c1-35(2,3)42-33(41)16-13-27-23-37-30-15-12-24(19-29(27)30)21-32(40)38-34(26-9-5-4-6-10-26)28-14-11-25(22-36)20-31(28)39-17-7-8-18-39/h4-6,9-12,14-15,19-20,23,34,37H,7-8,13,16-18,21H2,1-3H3,(H,38,40)
• InChIKey: FAAVHMRZOIQPBE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438242) is tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is CC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(C#N)cc3N3CCCC3)cc12.

What is the InChIKey of tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The InChIKey is FAAVHMRZOIQPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-35(2,3)42-33(41)16-13-27-23-37-30-15-12-24(19-29(27)30)21-32(40)38-34(26-9-5-4-6-10-26)28-14-11-25(22-36)20-31(28)39-17-7-8-18-39/h4-6,9-12,14-15,19-20,23,34,37H,7-8,13,16-18,21H2,1-3H3,(H,38,40).

What are the key properties of tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 562.71 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).