(3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide

C29H29ClN4O5 — CID 98444535

About (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide

(3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide (PubChem CID 98444535) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide
• PubChem CID: 98444535
• Molecular Formula: C29H29ClN4O5
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.18
• IUPAC Name: (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide
• SMILES: O=C(C[C@@H](c1cccc(Oc2ccc(Cl)cc2)c1)c1c[nH]c2ccc([N+](=O)[O-])cc12)NCCN1CCOCC1
• InChI: InChI=1S/C29H29ClN4O5/c30-21-4-7-23(8-5-21)39-24-3-1-2-20(16-24)25(18-29(35)31-10-11-33-12-14-38-15-13-33)27-19-32-28-9-6-22(34(36)37)17-26(27)28/h1-9,16-17,19,25,32H,10-15,18H2,(H,31,35)/t25-/m0/s1
• InChIKey: YEMNDZAREITVCO-VWLOTQADSA-N
• XLogP: 5.49
• TPSA: 109.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide?

The IUPAC name of (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide (CID 98444535) is (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide.

What is the SMILES notation for (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide?

The canonical SMILES for (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide is O=C(C[C@@H](c1cccc(Oc2ccc(Cl)cc2)c1)c1c[nH]c2ccc([N+](=O)[O-])cc12)NCCN1CCOCC1.

What is the InChIKey of (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide?

The InChIKey is YEMNDZAREITVCO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c30-21-4-7-23(8-5-21)39-24-3-1-2-20(16-24)25(18-29(35)31-10-11-33-12-14-38-15-13-33)27-19-32-28-9-6-22(34(36)37)17-26(27)28/h1-9,16-17,19,25,32H,10-15,18H2,(H,31,35)/t25-/m0/s1.

What are the key properties of (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide?

(3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide has a molecular weight of 549.03 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide is sourced from PubChem (CID 98444535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).