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

C32H29Cl2N5O5 — CID 163362962

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

tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate (PubChem CID 163362962) has the molecular formula C32H29Cl2N5O5 and a molecular weight of 634.52 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate
• PubChem CID: 163362962
• Molecular Formula: C32H29Cl2N5O5
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.15
• IUPAC Name: tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate
• SMILES: CC(C)(C)OC(=O)NN(C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl)C1CCC(C#N)C1
• InChI: InChI=1S/C32H29Cl2N5O5/c1-32(2,3)44-31(42)38-39(19-10-9-18(13-19)15-35)30(41)24-17-37-29-26(27(24)34)23(16-36-29)28(40)22-12-11-21(14-25(22)33)43-20-7-5-4-6-8-20/h4-8,11-12,14,16-19H,9-10,13H2,1-3H3,(H,36,37)(H,38,42)
• InChIKey: GDKLRJXPEQEAGD-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 137.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate?

The IUPAC name of tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate (CID 163362962) is tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate is CC(C)(C)OC(=O)NN(C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl)C1CCC(C#N)C1.

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

The InChIKey is GDKLRJXPEQEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O5/c1-32(2,3)44-31(42)38-39(19-10-9-18(13-19)15-35)30(41)24-17-37-29-26(27(24)34)23(16-36-29)28(40)22-12-11-21(14-25(22)33)43-20-7-5-4-6-8-20/h4-8,11-12,14,16-19H,9-10,13H2,1-3H3,(H,36,37)(H,38,42).

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

tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate has a molecular weight of 634.52 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-(3-cyanocyclopentyl)amino]carbamate is sourced from PubChem (CID 163362962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).