4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide

C29H21F4N7O3 — CID 167573514

IUPAC4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide
SMILESC=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)cccc23)CC1
InChIInChI=1S/C29H21F4N7O3/c1-15(16-6-3-2-4-7-16)39-10-12-40(13-11-39)29(43)27(41)18-14-35-25-17(18)8-5-9-19(25)36-28(42)20-21(30)23(32)26(37-38-34)24(33)22(20)31/h2-9,14,35H,1,10-13H2,(H,36,42)
InChIKeyHBAUMULHGWOKOV-UHFFFAOYSA-N
MW591.53 g/mol
LogP5.92
Rot. Bonds7

About 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide

4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide (PubChem CID 167573514) has the molecular formula C29H21F4N7O3 and a molecular weight of 591.53 g/mol. Its IUPAC name is 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide.

Molecular Properties

Compound Name4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide
PubChem CID167573514
Molecular FormulaC29H21F4N7O3
Molecular Weight591.53 g/mol
Exact Mass591.16
IUPAC Name4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide
SMILESC=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)cccc23)CC1
InChIInChI=1S/C29H21F4N7O3/c1-15(16-6-3-2-4-7-16)39-10-12-40(13-11-39)29(43)27(41)18-14-35-25-17(18)8-5-9-19(25)36-28(42)20-21(30)23(32)26(37-38-34)24(33)22(20)31/h2-9,14,35H,1,10-13H2,(H,36,42)
InChIKeyHBAUMULHGWOKOV-UHFFFAOYSA-N
XLogP5.92
TPSA134.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide?
The IUPAC name of 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide (CID 167573514) is 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide.
What is the SMILES notation for 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide?
The canonical SMILES for 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide is C=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)cccc23)CC1.
What is the InChIKey of 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide?
The InChIKey is HBAUMULHGWOKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N7O3/c1-15(16-6-3-2-4-7-16)39-10-12-40(13-11-39)29(43)27(41)18-14-35-25-17(18)8-5-9-19(25)36-28(42)20-21(30)23(32)26(37-38-34)24(33)22(20)31/h2-9,14,35H,1,10-13H2,(H,36,42).
What are the key properties of 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide?
4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide has a molecular weight of 591.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,3,5,6-tetrafluoro-N-[3-[2-oxo-2-[4-(1-phenylethenyl)piperazin-1-yl]acetyl]-1H-indol-7-yl]benzamide is sourced from PubChem (CID 167573514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).