Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate

C₃₁H₃₅ClN₄O₄ — CID 122180011

About Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate

Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate (PubChem CID 122180011) has the molecular formula C₃₁H₃₅ClN₄O₄ and a molecular weight of 563.10 g/mol. Its IUPAC name is tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
• PubChem CID: 122180011
• Molecular Formula: C₃₁H₃₅ClN₄O₄
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.23
• IUPAC Name: tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
• SMILES: CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(NC(=O)OC(C)(C)C)c3ccccc43)cc2c1
• InChI: InChI=1S/C31H35ClN4O4/c1-31(2,3)40-30(38)34-25-16-27-28(23-9-7-6-8-22(23)25)20(17-32)18-36(27)29(37)26-15-19-14-21(10-11-24(19)33-26)39-13-12-35(4)5/h6-11,14-16,20,33H,12-13,17-18H2,1-5H3,(H,34,38)
• InChIKey: MJJWWCYAIPMLHH-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate (CID 122180011) is tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate.

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

The canonical SMILES for Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate is CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(NC(=O)OC(C)(C)C)c3ccccc43)cc2c1.

What is the InChIKey of Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate?

The InChIKey is MJJWWCYAIPMLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O4/c1-31(2,3)40-30(38)34-25-16-27-28(23-9-7-6-8-22(23)25)20(17-32)18-36(27)29(37)26-15-19-14-21(10-11-24(19)33-26)39-13-12-35(4)5/h6-11,14-16,20,33H,12-13,17-18H2,1-5H3,(H,34,38).

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

Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate has a molecular weight of 563.10 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate is sourced from PubChem (CID 122180011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122180011 — identifiers, structure, computed properties (public domain)

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