tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate

C28H36Cl2N4O5 — CID 170427927

About tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate

tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate (PubChem CID 170427927) has the molecular formula C28H36Cl2N4O5 and a molecular weight of 579.53 g/mol. Its IUPAC name is tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate
• PubChem CID: 170427927
• Molecular Formula: C28H36Cl2N4O5
• Molecular Weight: 579.53 g/mol
• Exact Mass: 578.21
• IUPAC Name: tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2[nH]c(CCOC3CCCCO3)c(-c3cnn(C4CCCCO4)c3)c12
• InChI: InChI=1S/C28H36Cl2N4O5/c1-28(2,3)39-27(35)33-20-14-18(29)25(30)26-24(20)23(17-15-31-34(16-17)21-8-4-6-11-36-21)19(32-26)10-13-38-22-9-5-7-12-37-22/h14-16,21-22,32H,4-13H2,1-3H3,(H,33,35)
• InChIKey: BTUCFVJTBTZHNJ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 99.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate (CID 170427927) is tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2[nH]c(CCOC3CCCCO3)c(-c3cnn(C4CCCCO4)c3)c12.

What is the InChIKey of tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate?

The InChIKey is BTUCFVJTBTZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O5/c1-28(2,3)39-27(35)33-20-14-18(29)25(30)26-24(20)23(17-15-31-34(16-17)21-8-4-6-11-36-21)19(32-26)10-13-38-22-9-5-7-12-37-22/h14-16,21-22,32H,4-13H2,1-3H3,(H,33,35).

What are the key properties of tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate?

tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate has a molecular weight of 579.53 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate is sourced from PubChem (CID 170427927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).