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

C30H28F3N3O4 — CID 59425053

IUPAC(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate
SMILESCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(c4ccccc4)C(F)(F)F)cc3)n(C(C)C)c2c1
InChIInChI=1S/C30H28F3N3O4/c1-19(2)36-26-17-23(39-16-15-38-3)13-14-24(26)25(18-34)27(36)20-9-11-22(12-10-20)35-29(37)40-28(30(31,32)33)21-7-5-4-6-8-21/h4-14,17,19,28H,15-16H2,1-3H3,(H,35,37)
InChIKeyRDMHJELNEAFTLQ-UHFFFAOYSA-N
MW551.57 g/mol
LogP7.64
Rot. Bonds9

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

(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate (PubChem CID 59425053) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate
PubChem CID59425053
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate
SMILESCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(c4ccccc4)C(F)(F)F)cc3)n(C(C)C)c2c1
InChIInChI=1S/C30H28F3N3O4/c1-19(2)36-26-17-23(39-16-15-38-3)13-14-24(26)25(18-34)27(36)20-9-11-22(12-10-20)35-29(37)40-28(30(31,32)33)21-7-5-4-6-8-21/h4-14,17,19,28H,15-16H2,1-3H3,(H,35,37)
InChIKeyRDMHJELNEAFTLQ-UHFFFAOYSA-N
XLogP7.64
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 25051493
CID 25051493
CID 25051674
CID 25051674
CID 25051675
CID 25051675
CID 25051838
CID 25051838
CID 46946630
CID 46946630
CID 58693902
CID 58693902
CID 58694104
CID 58694104
CID 58694370
CID 58694370
CID 58694505
CID 58694505
CID 59426395
CID 59426395
CID 951809
CID 951809
CID 11587581
CID 11587581

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate (CID 59425053) is (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate is COCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(c4ccccc4)C(F)(F)F)cc3)n(C(C)C)c2c1.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
The InChIKey is RDMHJELNEAFTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-19(2)36-26-17-23(39-16-15-38-3)13-14-24(26)25(18-34)27(36)20-9-11-22(12-10-20)35-29(37)40-28(30(31,32)33)21-7-5-4-6-8-21/h4-14,17,19,28H,15-16H2,1-3H3,(H,35,37).
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate?
(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate has a molecular weight of 551.57 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-6-(2-methoxyethoxy)-1-propan-2-ylindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).