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

C33H26ClN5O4 — CID 10555418

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

[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate (PubChem CID 10555418) has the molecular formula C33H26ClN5O4 and a molecular weight of 592.06 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
• PubChem CID: 10555418
• Molecular Formula: C33H26ClN5O4
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.17
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
• SMILES: CNC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
• InChI: InChI=1S/C33H26ClN5O4/c1-35-33(42)43-29-15-28-30(23-8-4-3-7-22(23)29)20(16-34)17-39(28)32(41)27-14-19-12-21(10-11-25(19)38-27)36-31(40)26-13-18-6-2-5-9-24(18)37-26/h2-15,20,37-38H,16-17H2,1H3,(H,35,42)(H,36,40)/t20-/m1/s1
• InChIKey: RMMPKVOBUXQDEV-HXUWFJFHSA-N
• XLogP: 6.76
• TPSA: 119.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	6.76
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 [(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate (CID 10555418) is [(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate.

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

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

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

The InChIKey is RMMPKVOBUXQDEV-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H26ClN5O4/c1-35-33(42)43-29-15-28-30(23-8-4-3-7-22(23)29)20(16-34)17-39(28)32(41)27-14-19-12-21(10-11-25(19)38-27)36-31(40)26-13-18-6-2-5-9-24(18)37-26/h2-15,20,37-38H,16-17H2,1H3,(H,35,42)(H,36,40)/t20-/m1/s1.

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

[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate has a molecular weight of 592.06 g/mol, XLogP of 6.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate is sourced from PubChem (CID 10555418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).