5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide

C29H30FN5O3 — CID 162513258

IUPAC5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCNC(=O)/C=C/c1cccnc1
InChIInChI=1S/C29H30FN5O3/c1-18-25(16-23-22-15-21(30)9-10-24(22)35-28(23)37)34-19(2)27(18)29(38)33-14-5-3-4-13-32-26(36)11-8-20-7-6-12-31-17-20/h6-12,15-17,34H,3-5,13-14H2,1-2H3,(H,32,36)(H,33,38)(H,35,37)/b11-8+,23-16-
InChIKeyBNUUGMDBBKWTIA-DXWSVEMRSA-N
MW515.59 g/mol
LogP4.39
Rot. Bonds10

About 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide (PubChem CID 162513258) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide
PubChem CID162513258
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCNC(=O)/C=C/c1cccnc1
InChIInChI=1S/C29H30FN5O3/c1-18-25(16-23-22-15-21(30)9-10-24(22)35-28(23)37)34-19(2)27(18)29(38)33-14-5-3-4-13-32-26(36)11-8-20-7-6-12-31-17-20/h6-12,15-17,34H,3-5,13-14H2,1-2H3,(H,32,36)(H,33,38)(H,35,37)/b11-8+,23-16-
InChIKeyBNUUGMDBBKWTIA-DXWSVEMRSA-N
XLogP4.39
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide (CID 162513258) is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCNC(=O)/C=C/c1cccnc1.
What is the InChIKey of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide?
The InChIKey is BNUUGMDBBKWTIA-DXWSVEMRSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-18-25(16-23-22-15-21(30)9-10-24(22)35-28(23)37)34-19(2)27(18)29(38)33-14-5-3-4-13-32-26(36)11-8-20-7-6-12-31-17-20/h6-12,15-17,34H,3-5,13-14H2,1-2H3,(H,32,36)(H,33,38)(H,35,37)/b11-8+,23-16-.
What are the key properties of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide?
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 4 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-N-[5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 162513258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).