[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate

C25H28FN5O5 — CID 118870669

IUPAC[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1OC(=O)N[C@H]1CCN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C25H28FN5O5/c1-14-21(12-19-18-11-16(26)3-4-20(18)29-23(19)32)27-15(2)22(14)36-24(33)28-17-5-6-31(13-17)25(34)30-7-9-35-10-8-30/h3-4,11-12,17,27H,5-10,13H2,1-2H3,(H,28,33)(H,29,32)/b19-12-/t17-/m0/s1
InChIKeyJICGZARIDINNKH-LSPINASFSA-N
MW497.53 g/mol
LogP2.88
Rot. Bonds3

About [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate

[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate (PubChem CID 118870669) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate
PubChem CID118870669
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1OC(=O)N[C@H]1CCN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C25H28FN5O5/c1-14-21(12-19-18-11-16(26)3-4-20(18)29-23(19)32)27-15(2)22(14)36-24(33)28-17-5-6-31(13-17)25(34)30-7-9-35-10-8-30/h3-4,11-12,17,27H,5-10,13H2,1-2H3,(H,28,33)(H,29,32)/b19-12-/t17-/m0/s1
InChIKeyJICGZARIDINNKH-LSPINASFSA-N
XLogP2.88
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
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 [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate (CID 118870669) is [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1OC(=O)N[C@H]1CCN(C(=O)N2CCOCC2)C1.
What is the InChIKey of [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate?
The InChIKey is JICGZARIDINNKH-LSPINASFSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-14-21(12-19-18-11-16(26)3-4-20(18)29-23(19)32)27-15(2)22(14)36-24(33)28-17-5-6-31(13-17)25(34)30-7-9-35-10-8-30/h3-4,11-12,17,27H,5-10,13H2,1-2H3,(H,28,33)(H,29,32)/b19-12-/t17-/m0/s1.
What are the key properties of [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate?
[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate has a molecular weight of 497.53 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl] N-[(3S)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118870669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).