N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

C27H20BrFN4O3 — CID 18847388

IUPACN-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C27H20BrFN4O3/c28-21-11-10-18(33(35)36)15-25(21)31-26(34)7-3-5-19-20-14-17(29)9-13-23(20)32-27(19)24-12-8-16-4-1-2-6-22(16)30-24/h1-2,4,6,8-15,32H,3,5,7H2,(H,31,34)
InChIKeyBLMBVAITXFTUIT-UHFFFAOYSA-N
MW547.38 g/mol
LogP7.15
Rot. Bonds7

About N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18847388) has the molecular formula C27H20BrFN4O3 and a molecular weight of 547.38 g/mol. Its IUPAC name is N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18847388
Molecular FormulaC27H20BrFN4O3
Molecular Weight547.38 g/mol
Exact Mass546.07
IUPAC NameN-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C27H20BrFN4O3/c28-21-11-10-18(33(35)36)15-25(21)31-26(34)7-3-5-19-20-14-17(29)9-13-23(20)32-27(19)24-12-8-16-4-1-2-6-22(16)30-24/h1-2,4,6,8-15,32H,3,5,7H2,(H,31,34)
InChIKeyBLMBVAITXFTUIT-UHFFFAOYSA-N
XLogP7.15
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18847388) is N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is BLMBVAITXFTUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFN4O3/c28-21-11-10-18(33(35)36)15-25(21)31-26(34)7-3-5-19-20-14-17(29)9-13-23(20)32-27(19)24-12-8-16-4-1-2-6-22(16)30-24/h1-2,4,6,8-15,32H,3,5,7H2,(H,31,34).
What are the key properties of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 547.38 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18847388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).