1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione

C25H27Cl2NO3 — CID 174796978

About 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione

1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione (PubChem CID 174796978) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione.

Molecular Properties

• Compound Name: 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione
• PubChem CID: 174796978
• Molecular Formula: C25H27Cl2NO3
• Molecular Weight: 460.40 g/mol
• Exact Mass: 459.14
• IUPAC Name: 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione
• SMILES: O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C1CC=C[C@@H](CCl)C1
• InChI: InChI=1S/C25H27Cl2NO3/c26-13-16-5-3-6-17(11-16)22(29)9-4-10-24(31)28-15-18(14-27)25-20-8-2-1-7-19(20)23(30)12-21(25)28/h1-3,5,7-8,12,16-18,30H,4,6,9-11,13-15H2/t16-,17?,18-/m1/s1
• InChIKey: IOZFGHFADSZCRE-GVYDCBATSA-N
• XLogP: 5.78
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione?

The IUPAC name of 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione (CID 174796978) is 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione.

What is the SMILES notation for 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione?

The canonical SMILES for 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione is O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C1CC=C[C@@H](CCl)C1.

What is the InChIKey of 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione?

The InChIKey is IOZFGHFADSZCRE-GVYDCBATSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c26-13-16-5-3-6-17(11-16)22(29)9-4-10-24(31)28-15-18(14-27)25-20-8-2-1-7-19(20)23(30)12-21(25)28/h1-3,5,7-8,12,16-18,30H,4,6,9-11,13-15H2/t16-,17?,18-/m1/s1.

What are the key properties of 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione?

1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione has a molecular weight of 460.40 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5-(chloromethyl)cyclohex-3-en-1-yl]-5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]pentane-1,5-dione is sourced from PubChem (CID 174796978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).