2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid

C16H16BrFN2O4 — CID 119215448

IUPAC2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3c(F)cc(Br)cc3[nH]2)CCOCC1
InChIInChI=1S/C16H16BrFN2O4/c17-9-5-11(18)10-7-13(19-12(10)6-9)15(23)20-16(8-14(21)22)1-3-24-4-2-16/h5-7,19H,1-4,8H2,(H,20,23)(H,21,22)
InChIKeyBFYVXGVYTICLLQ-UHFFFAOYSA-N
MW399.22 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119215448) has the molecular formula C16H16BrFN2O4 and a molecular weight of 399.22 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119215448
Molecular FormulaC16H16BrFN2O4
Molecular Weight399.22 g/mol
Exact Mass398.03
IUPAC Name2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3c(F)cc(Br)cc3[nH]2)CCOCC1
InChIInChI=1S/C16H16BrFN2O4/c17-9-5-11(18)10-7-13(19-12(10)6-9)15(23)20-16(8-14(21)22)1-3-24-4-2-16/h5-7,19H,1-4,8H2,(H,20,23)(H,21,22)
InChIKeyBFYVXGVYTICLLQ-UHFFFAOYSA-N
XLogP2.82
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215123
5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid
CID 119234993
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214702
2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214818
2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 120521397
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
2-[1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclopentyl]acetic acid
CID 64671811
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
2-[4-[(1,5-dimethylpyrrole-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 99578340
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid
CID 120521496

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid (CID 119215448) is 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2cc3c(F)cc(Br)cc3[nH]2)CCOCC1.
What is the InChIKey of 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is BFYVXGVYTICLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O4/c17-9-5-11(18)10-7-13(19-12(10)6-9)15(23)20-16(8-14(21)22)1-3-24-4-2-16/h5-7,19H,1-4,8H2,(H,20,23)(H,21,22).
What are the key properties of 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 399.22 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).