tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate

C30H30Cl2N4O5 — CID 163363121

About tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate

tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate (PubChem CID 163363121) has the molecular formula C30H30Cl2N4O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
• PubChem CID: 163363121
• Molecular Formula: C30H30Cl2N4O5
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.16
• IUPAC Name: tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
• SMILES: CCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl
• InChI: InChI=1S/C30H30Cl2N4O5/c1-6-17(2)36(35-29(39)41-30(3,4)5)28(38)22-16-34-27-24(25(22)32)21(15-33-27)26(37)20-13-12-19(14-23(20)31)40-18-10-8-7-9-11-18/h7-17H,6H2,1-5H3,(H,33,34)(H,35,39)
• InChIKey: NLCMLDKHDPVISK-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?

The IUPAC name of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate (CID 163363121) is tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate is CCC(C)N(NC(=O)OC(C)(C)C)C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl.

What is the InChIKey of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?

The InChIKey is NLCMLDKHDPVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5/c1-6-17(2)36(35-29(39)41-30(3,4)5)28(38)22-16-34-27-24(25(22)32)21(15-33-27)26(37)20-13-12-19(14-23(20)31)40-18-10-8-7-9-11-18/h7-17H,6H2,1-5H3,(H,33,34)(H,35,39).

What are the key properties of tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate?

tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate has a molecular weight of 597.50 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate is sourced from PubChem (CID 163363121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).