tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C34H33ClN4O4 — CID 91056745

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

tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 91056745) has the molecular formula C34H33ClN4O4 and a molecular weight of 597.12 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
• PubChem CID: 91056745
• Molecular Formula: C34H33ClN4O4
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.22
• IUPAC Name: tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
• SMILES: Cc1cccc2c(OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)OC(C)(C)C)cnc2[nH]1
• InChI: InChI=1S/C34H33ClN4O4/c1-20-9-8-12-25-28(42-19-21-10-6-5-7-11-21)15-27-30(29(20)25)23(16-35)18-39(27)32(40)26-14-22-13-24(17-36-31(22)38-26)37-33(41)43-34(2,3)4/h5-15,17,23H,16,18-19H2,1-4H3,(H,36,38)(H,37,41)
• InChIKey: KXARHYIOAXAYSZ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	7.93
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-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 91056745) is tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-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]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is Cc1cccc2c(OCc3ccccc3)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)OC(C)(C)C)cnc2[nH]1.

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

The InChIKey is KXARHYIOAXAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O4/c1-20-9-8-12-25-28(42-19-21-10-6-5-7-11-21)15-27-30(29(20)25)23(16-35)18-39(27)32(40)26-14-22-13-24(17-36-31(22)38-26)37-33(41)43-34(2,3)4/h5-15,17,23H,16,18-19H2,1-4H3,(H,36,38)(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]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?

tert-butyl N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 597.12 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 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]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 91056745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).