(2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid

C25H27FN4O6 — CID 91144892

IUPAC(2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H](CCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C25H27FN4O6/c1-13-20(12-17-16-11-15(26)3-4-18(16)28-23(17)32)27-14(2)22(13)24(33)29-19(25(34)35)5-6-21(31)30-7-9-36-10-8-30/h3-4,11-12,19,27H,5-10H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t19-/m1/s1
InChIKeyIMJCTVDQEUNACQ-LJQANCHMSA-N
MW498.51 g/mol
LogP2.09
Rot. Bonds7

About (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid

(2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid (PubChem CID 91144892) has the molecular formula C25H27FN4O6 and a molecular weight of 498.51 g/mol. Its IUPAC name is (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid
PubChem CID91144892
Molecular FormulaC25H27FN4O6
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H](CCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C25H27FN4O6/c1-13-20(12-17-16-11-15(26)3-4-18(16)28-23(17)32)27-14(2)22(13)24(33)29-19(25(34)35)5-6-21(31)30-7-9-36-10-8-30/h3-4,11-12,19,27H,5-10H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t19-/m1/s1
InChIKeyIMJCTVDQEUNACQ-LJQANCHMSA-N
XLogP2.09
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid (CID 91144892) is (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid is Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H](CCC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid?
The InChIKey is IMJCTVDQEUNACQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27FN4O6/c1-13-20(12-17-16-11-15(26)3-4-18(16)28-23(17)32)27-14(2)22(13)24(33)29-19(25(34)35)5-6-21(31)30-7-9-36-10-8-30/h3-4,11-12,19,27H,5-10H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)/t19-/m1/s1.
What are the key properties of (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid?
(2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid has a molecular weight of 498.51 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid is sourced from PubChem (CID 91144892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).