tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate

C35H34ClN3O4 — CID 130458361

About tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate

tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate (PubChem CID 130458361) has the molecular formula C35H34ClN3O4 and a molecular weight of 596.13 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate
• PubChem CID: 130458361
• Molecular Formula: C35H34ClN3O4
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.22
• IUPAC Name: tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate
• SMILES: Cc1cccc2c(OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)c1cc2ccc(NC(=O)OC(C)(C)C)cn2c1
• InChI: InChI=1S/C35H34ClN3O4/c1-22-9-8-12-28-30(42-21-23-10-6-5-7-11-23)16-29-32(31(22)28)25(17-36)19-39(29)33(40)24-15-27-14-13-26(20-38(27)18-24)37-34(41)43-35(2,3)4/h5-16,18,20,25H,17,19,21H2,1-4H3,(H,37,41)
• InChIKey: JDRVHSMDBIXVEC-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
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-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate (CID 130458361) is tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate is Cc1cccc2c(OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)c1cc2ccc(NC(=O)OC(C)(C)C)cn2c1.

What is the InChIKey of tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate?

The InChIKey is JDRVHSMDBIXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O4/c1-22-9-8-12-28-30(42-21-23-10-6-5-7-11-23)16-29-32(31(22)28)25(17-36)19-39(29)33(40)24-15-27-14-13-26(20-38(27)18-24)37-34(41)43-35(2,3)4/h5-16,18,20,25H,17,19,21H2,1-4H3,(H,37,41).

What are the key properties of tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate?

tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate has a molecular weight of 596.13 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]indolizin-6-yl]carbamate is sourced from PubChem (CID 130458361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).