2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid

C16H17BrN2O4 — CID 119215123

IUPAC2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2[nH]c3ccccc3c2Br)CCOCC1
InChIInChI=1S/C16H17BrN2O4/c17-13-10-3-1-2-4-11(10)18-14(13)15(22)19-16(9-12(20)21)5-7-23-8-6-16/h1-4,18H,5-9H2,(H,19,22)(H,20,21)
InChIKeyABKGETGPDUCCJZ-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.68
Rot. Bonds4

About 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119215123) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119215123
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2[nH]c3ccccc3c2Br)CCOCC1
InChIInChI=1S/C16H17BrN2O4/c17-13-10-3-1-2-4-11(10)18-14(13)15(22)19-16(9-12(20)21)5-7-23-8-6-16/h1-4,18H,5-9H2,(H,19,22)(H,20,21)
InChIKeyABKGETGPDUCCJZ-UHFFFAOYSA-N
XLogP2.68
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid (CID 119215123) is 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2[nH]c3ccccc3c2Br)CCOCC1.
What is the InChIKey of 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is ABKGETGPDUCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-13-10-3-1-2-4-11(10)18-14(13)15(22)19-16(9-12(20)21)5-7-23-8-6-16/h1-4,18H,5-9H2,(H,19,22)(H,20,21).
What are the key properties of 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 381.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-1H-indole-2-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).