[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate

C35H30ClN5O4 — CID 118641873

About [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate

[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate (PubChem CID 118641873) has the molecular formula C35H30ClN5O4 and a molecular weight of 620.11 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate.

Molecular Properties

• Compound Name: [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
• PubChem CID: 118641873
• Molecular Formula: C35H30ClN5O4
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.20
• IUPAC Name: [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
• SMILES: CCCNC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
• InChI: InChI=1S/C35H30ClN5O4/c1-2-13-37-35(44)45-31-17-30-32(25-9-5-4-8-24(25)31)22(18-36)19-41(30)34(43)29-16-21-14-23(11-12-27(21)40-29)38-33(42)28-15-20-7-3-6-10-26(20)39-28/h3-12,14-17,22,39-40H,2,13,18-19H2,1H3,(H,37,44)(H,38,42)
• InChIKey: BANLJWKCDDIQNS-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 119.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate?

The IUPAC name of [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate (CID 118641873) is [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate.

What is the SMILES notation for [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate?

The canonical SMILES for [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate is CCCNC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.

What is the InChIKey of [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate?

The InChIKey is BANLJWKCDDIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN5O4/c1-2-13-37-35(44)45-31-17-30-32(25-9-5-4-8-24(25)31)22(18-36)19-41(30)34(43)29-16-21-14-23(11-12-27(21)40-29)38-33(42)28-15-20-7-3-6-10-26(20)39-28/h3-12,14-17,22,39-40H,2,13,18-19H2,1H3,(H,37,44)(H,38,42).

What are the key properties of [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate?

[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate has a molecular weight of 620.11 g/mol, XLogP of 7.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate is sourced from PubChem (CID 118641873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).