N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate

C33H28ClN4O8- — CID 71431350

About N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate

N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 71431350) has the molecular formula C33H28ClN4O8- and a molecular weight of 644.06 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate
• PubChem CID: 71431350
• Molecular Formula: C33H28ClN4O8-
• Molecular Weight: 644.06 g/mol
• Exact Mass: 643.16
• IUPAC Name: N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate
• SMILES: COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC
• InChI: InChI=1S/C33H29ClN4O8/c1-44-27-13-19-12-24(35-29(19)31(46-3)30(27)45-2)32(39)36-17-20(15-34)28-23-7-5-4-6-22(23)25(14-26(28)36)37(33(40)41)16-18-8-10-21(11-9-18)38(42)43/h4-14,20,35H,15-17H2,1-3H3,(H,40,41)/p-1
• InChIKey: NBGRSMMVLGSUHM-UHFFFAOYSA-M
• XLogP: 5.59
• TPSA: 150.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.06
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate?

The IUPAC name of N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate (CID 71431350) is N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate.

What is the SMILES notation for N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate?

The canonical SMILES for N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate is COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC.

What is the InChIKey of N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate?

The InChIKey is NBGRSMMVLGSUHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29ClN4O8/c1-44-27-13-19-12-24(35-29(19)31(46-3)30(27)45-2)32(39)36-17-20(15-34)28-23-7-5-4-6-22(23)25(14-26(28)36)37(33(40)41)16-18-8-10-21(11-9-18)38(42)43/h4-14,20,35H,15-17H2,1-3H3,(H,40,41)/p-1.

What are the key properties of N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate?

N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 644.06 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 71431350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).