propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate

C24H24F2N4O3 — CID 143184657

About propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate

propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate (PubChem CID 143184657) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate
• PubChem CID: 143184657
• Molecular Formula: C24H24F2N4O3
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.18
• IUPAC Name: propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate
• SMILES: CCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC(N)(F)F)cc3n2CC2CC2)c1
• InChI: InChI=1S/C24H24F2N4O3/c1-2-10-32-23(31)29-17-5-3-4-16(11-17)22-20(13-27)19-9-8-18(33-24(25,26)28)12-21(19)30(22)14-15-6-7-15/h3-5,8-9,11-12,15H,2,6-7,10,14,28H2,1H3,(H,29,31)
• InChIKey: KUXKDHQTULPYAW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate?

The IUPAC name of propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate (CID 143184657) is propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate?

The canonical SMILES for propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate is CCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC(N)(F)F)cc3n2CC2CC2)c1.

What is the InChIKey of propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate?

The InChIKey is KUXKDHQTULPYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-2-10-32-23(31)29-17-5-3-4-16(11-17)22-20(13-27)19-9-8-18(33-24(25,26)28)12-21(19)30(22)14-15-6-7-15/h3-5,8-9,11-12,15H,2,6-7,10,14,28H2,1H3,(H,29,31).

What are the key properties of propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate?

propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate has a molecular weight of 454.48 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 143184657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).