(4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C29H30ClN5O3 — CID 88995001

About (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88995001) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 88995001
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: N/C=C\NCCCOc1ccc(C2c3[nH]c4ccc(N)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H30ClN5O3/c30-20-4-9-23(10-5-20)38-29(36)35-16-12-24-25-18-21(32)6-11-26(25)34-27(24)28(35)19-2-7-22(8-3-19)37-17-1-14-33-15-13-31/h2-11,13,15,18,28,33-34H,1,12,14,16-17,31-32H2/b15-13-
• InChIKey: ZVAYAWKVKDPGBB-SQFISAMPSA-N
• XLogP: 5.34
• TPSA: 118.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 88995001) is (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is N/C=C\NCCCOc1ccc(C2c3[nH]c4ccc(N)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ZVAYAWKVKDPGBB-SQFISAMPSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c30-20-4-9-23(10-5-20)38-29(36)35-16-12-24-25-18-21(32)6-11-26(25)34-27(24)28(35)19-2-7-22(8-3-19)37-17-1-14-33-15-13-31/h2-11,13,15,18,28,33-34H,1,12,14,16-17,31-32H2/b15-13-.

What are the key properties of (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 532.04 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-amino-1-[4-[3-[[(Z)-2-aminoethenyl]amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88995001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).