2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid

C19H13Br2N3O3 — CID 71223614

IUPAC2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H13Br2N3O3/c20-9-1-3-15-11(5-9)13(7-22-15)17(19(26)27)24-18(25)14-8-23-16-4-2-10(21)6-12(14)16/h1-8,17,22-23H,(H,24,25)(H,26,27)
InChIKeyNJKVKXYNBRPYNO-UHFFFAOYSA-N
MW491.14 g/mol
LogP4.73
Rot. Bonds4

About 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid

2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid (PubChem CID 71223614) has the molecular formula C19H13Br2N3O3 and a molecular weight of 491.14 g/mol. Its IUPAC name is 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid
PubChem CID71223614
Molecular FormulaC19H13Br2N3O3
Molecular Weight491.14 g/mol
Exact Mass488.93
IUPAC Name2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H13Br2N3O3/c20-9-1-3-15-11(5-9)13(7-22-15)17(19(26)27)24-18(25)14-8-23-16-4-2-10(21)6-12(14)16/h1-8,17,22-23H,(H,24,25)(H,26,27)
InChIKeyNJKVKXYNBRPYNO-UHFFFAOYSA-N
XLogP4.73
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.14
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid (CID 71223614) is 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid is O=C(NC(C(=O)O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid?
The InChIKey is NJKVKXYNBRPYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2N3O3/c20-9-1-3-15-11(5-9)13(7-22-15)17(19(26)27)24-18(25)14-8-23-16-4-2-10(21)6-12(14)16/h1-8,17,22-23H,(H,24,25)(H,26,27).
What are the key properties of 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid?
2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid has a molecular weight of 491.14 g/mol, XLogP of 4.73, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 71223614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).