2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C36H46FN5O5 — CID 130409681

IUPAC2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C36H46FN5O5/c37-14-12-30(38)25-6-8-26(9-7-25)35(44)42-15-13-29(24-4-2-1-3-5-24)33(42)34(43)39-28-10-11-31-27(22-28)23-32(40-31)36(45)47-21-18-41-16-19-46-20-17-41/h1-5,10-11,22-23,25-26,29-30,33,40H,6-9,12-21,38H2,(H,39,43)/t25?,26?,29-,30-,33+/m1/s1
InChIKeyUSRQGVXEMODHAC-ZRVCMUBTSA-N
MW647.79 g/mol
LogP4.47
Rot. Bonds11

About 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 130409681) has the molecular formula C36H46FN5O5 and a molecular weight of 647.79 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID130409681
Molecular FormulaC36H46FN5O5
Molecular Weight647.79 g/mol
Exact Mass647.35
IUPAC Name2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C36H46FN5O5/c37-14-12-30(38)25-6-8-26(9-7-25)35(44)42-15-13-29(24-4-2-1-3-5-24)33(42)34(43)39-28-10-11-31-27(22-28)23-32(40-31)36(45)47-21-18-41-16-19-46-20-17-41/h1-5,10-11,22-23,25-26,29-30,33,40H,6-9,12-21,38H2,(H,39,43)/t25?,26?,29-,30-,33+/m1/s1
InChIKeyUSRQGVXEMODHAC-ZRVCMUBTSA-N
XLogP4.47
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.79
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 130409681) is 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is N[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCN4CCOCC4)cc3c2)CC1.
What is the InChIKey of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is USRQGVXEMODHAC-ZRVCMUBTSA-N. The full InChI is InChI=1S/C36H46FN5O5/c37-14-12-30(38)25-6-8-26(9-7-25)35(44)42-15-13-29(24-4-2-1-3-5-24)33(42)34(43)39-28-10-11-31-27(22-28)23-32(40-31)36(45)47-21-18-41-16-19-46-20-17-41/h1-5,10-11,22-23,25-26,29-30,33,40H,6-9,12-21,38H2,(H,39,43)/t25?,26?,29-,30-,33+/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 647.79 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 130409681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).