2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate

About 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate

2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate (PubChem CID 146799013) has the molecular formula C34H41FN2O5 and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate
PubChem CID	146799013
Molecular Formula	C34H41FN2O5
Molecular Weight	576.71 g/mol
Exact Mass	576.30
IUPAC Name	2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate
SMILES	COCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC(C(C)CF)CC3)ccc2[nH]1
InChI	InChI=1S/C34H41FN2O5/c1-22(21-35)24-9-11-26(12-10-24)33(39)37-15-14-28(25-6-4-3-5-7-25)32(37)31(38)19-23-8-13-29-27(18-23)20-30(36-29)34(40)42-17-16-41-2/h3-8,13,18,20,22,24,26,28,32,36H,9-12,14-17,19,21H2,1-2H3/t22?,24?,26?,28-,32+/m1/s1
InChIKey	RXKZERMIVICSEG-PEICBKJJSA-N
XLogP	5.88
TPSA	88.70 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?

The IUPAC name of 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate (CID 146799013) is 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate is COCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC(C(C)CF)CC3)ccc2[nH]1.

What is the InChIKey of 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?

The InChIKey is RXKZERMIVICSEG-PEICBKJJSA-N. The full InChI is InChI=1S/C34H41FN2O5/c1-22(21-35)24-9-11-26(12-10-24)33(39)37-15-14-28(25-6-4-3-5-7-25)32(37)31(38)19-23-8-13-29-27(18-23)20-30(36-29)34(40)42-17-16-41-2/h3-8,13,18,20,22,24,26,28,32,36H,9-12,14-17,19,21H2,1-2H3/t22?,24?,26?,28-,32+/m1/s1.

What are the key properties of 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate?

2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate has a molecular weight of 576.71 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[2-[(2S,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 146799013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).