(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate

C25H30F3N3O4 — CID 70826085

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate
SMILESCOCCOc1ccc2c(N)c(-c3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc3)n(C(C)C)c2c1
InChIInChI=1S/C25H30F3N3O4/c1-15(2)31-20-14-18(34-13-12-33-5)10-11-19(20)21(29)22(31)16-6-8-17(9-7-16)30-23(32)35-24(3,4)25(26,27)28/h6-11,14-15H,12-13,29H2,1-5H3,(H,30,32)
InChIKeyAGROAZARCKFUTE-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.39
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate (PubChem CID 70826085) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate
PubChem CID70826085
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate
SMILESCOCCOc1ccc2c(N)c(-c3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc3)n(C(C)C)c2c1
InChIInChI=1S/C25H30F3N3O4/c1-15(2)31-20-14-18(34-13-12-33-5)10-11-19(20)21(29)22(31)16-6-8-17(9-7-16)30-23(32)35-24(3,4)25(26,27)28/h6-11,14-15H,12-13,29H2,1-5H3,(H,30,32)
InChIKeyAGROAZARCKFUTE-UHFFFAOYSA-N
XLogP6.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate (CID 70826085) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate is COCCOc1ccc2c(N)c(-c3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc3)n(C(C)C)c2c1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
The InChIKey is AGROAZARCKFUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-15(2)31-20-14-18(34-13-12-33-5)10-11-19(20)21(29)22(31)16-6-8-17(9-7-16)30-23(32)35-24(3,4)25(26,27)28/h6-11,14-15H,12-13,29H2,1-5H3,(H,30,32).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate has a molecular weight of 493.53 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[3-amino-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70826085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).