methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate

C31H32N4O3 — CID 177001755

About methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate

methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate (PubChem CID 177001755) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate
• PubChem CID: 177001755
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate
• SMILES: COC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1NC(C#N)CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H32N4O3/c1-37-31(36)28-18-24(23-8-6-22(7-9-23)21-35-14-16-38-17-15-35)11-13-30(28)34-26(19-32)12-10-25-20-33-29-5-3-2-4-27(25)29/h2-9,11,13,18,20,26,33-34H,10,12,14-17,21H2,1H3
• InChIKey: NOQXFNCIFHACFY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 90.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate?

The IUPAC name of methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate (CID 177001755) is methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate.

What is the SMILES notation for methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate?

The canonical SMILES for methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate is COC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1NC(C#N)CCc1c[nH]c2ccccc12.

What is the InChIKey of methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate?

The InChIKey is NOQXFNCIFHACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-37-31(36)28-18-24(23-8-6-22(7-9-23)21-35-14-16-38-17-15-35)11-13-30(28)34-26(19-32)12-10-25-20-33-29-5-3-2-4-27(25)29/h2-9,11,13,18,20,26,33-34H,10,12,14-17,21H2,1H3.

What are the key properties of methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate?

methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate has a molecular weight of 508.62 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate is sourced from PubChem (CID 177001755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).