tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate

C35H33F2N5O4 — CID 78035829

About tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate

tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate (PubChem CID 78035829) has the molecular formula C35H33F2N5O4 and a molecular weight of 625.68 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate
• PubChem CID: 78035829
• Molecular Formula: C35H33F2N5O4
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2c1
• InChI: InChI=1S/C35H33F2N5O4/c1-35(2,3)46-34(45)41-26-9-10-29-28(18-26)23(19-40-29)16-31(43)42-30(14-20-12-24(36)17-25(37)13-20)32-27(8-5-11-39-32)21-6-4-7-22(15-21)33(38)44/h4-13,15,17-19,30,40H,14,16H2,1-3H3,(H2,38,44)(H,41,45)(H,42,43)
• InChIKey: QBBURZJQIPMKMO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 139.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate (CID 78035829) is tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2[nH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2c1.

What is the InChIKey of tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?

The InChIKey is QBBURZJQIPMKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O4/c1-35(2,3)46-34(45)41-26-9-10-29-28(18-26)23(19-40-29)16-31(43)42-30(14-20-12-24(36)17-25(37)13-20)32-27(8-5-11-39-32)21-6-4-7-22(15-21)33(38)44/h4-13,15,17-19,30,40H,14,16H2,1-3H3,(H2,38,44)(H,41,45)(H,42,43).

What are the key properties of tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?

tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate has a molecular weight of 625.68 g/mol, XLogP of 6.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate is sourced from PubChem (CID 78035829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).