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

C36H32ClN5O5 — CID 24755111

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

tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate (PubChem CID 24755111) has the molecular formula C36H32ClN5O5 and a molecular weight of 650.14 g/mol. Its IUPAC name is tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
• PubChem CID: 24755111
• Molecular Formula: C36H32ClN5O5
• Molecular Weight: 650.14 g/mol
• Exact Mass: 649.21
• IUPAC Name: tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
• SMILES: CC(C)(C)OC(=O)NOc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
• InChI: InChI=1S/C36H32ClN5O5/c1-36(2,3)46-35(45)41-47-31-17-30-32(25-10-6-5-9-24(25)31)22(18-37)19-42(30)34(44)29-16-21-14-23(12-13-27(21)40-29)38-33(43)28-15-20-8-4-7-11-26(20)39-28/h4-17,22,39-40H,18-19H2,1-3H3,(H,38,43)(H,41,45)/t22-/m1/s1
• InChIKey: XTLVCBPHMQCFAN-JOCHJYFZSA-N
• XLogP: 7.86
• TPSA: 128.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.14
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate (CID 24755111) is tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate.

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

The canonical SMILES for tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate is CC(C)(C)OC(=O)NOc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.

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

The InChIKey is XTLVCBPHMQCFAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H32ClN5O5/c1-36(2,3)46-35(45)41-47-31-17-30-32(25-10-6-5-9-24(25)31)22(18-37)19-42(30)34(44)29-16-21-14-23(12-13-27(21)40-29)38-33(43)28-15-20-8-4-7-11-26(20)39-28/h4-17,22,39-40H,18-19H2,1-3H3,(H,38,43)(H,41,45)/t22-/m1/s1.

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

tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate has a molecular weight of 650.14 g/mol, XLogP of 7.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate is sourced from PubChem (CID 24755111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).