2,2-bis(7-bromo-1H-indol-3-yl)acetic acid

C18H12Br2N2O2 — CID 102359653

IUPAC2,2-bis(7-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2c(Br)cccc12)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C18H12Br2N2O2/c19-13-5-1-3-9-11(7-21-16(9)13)15(18(23)24)12-8-22-17-10(12)4-2-6-14(17)20/h1-8,15,21-22H,(H,23,24)
InChIKeyKYPPPMJKNUJWLA-UHFFFAOYSA-N
MW448.11 g/mol
LogP5.39
Rot. Bonds3

About 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid

2,2-bis(7-bromo-1H-indol-3-yl)acetic acid (PubChem CID 102359653) has the molecular formula C18H12Br2N2O2 and a molecular weight of 448.11 g/mol. Its IUPAC name is 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-bis(7-bromo-1H-indol-3-yl)acetic acid
PubChem CID102359653
Molecular FormulaC18H12Br2N2O2
Molecular Weight448.11 g/mol
Exact Mass445.93
IUPAC Name2,2-bis(7-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2c(Br)cccc12)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C18H12Br2N2O2/c19-13-5-1-3-9-11(7-21-16(9)13)15(18(23)24)12-8-22-17-10(12)4-2-6-14(17)20/h1-8,15,21-22H,(H,23,24)
InChIKeyKYPPPMJKNUJWLA-UHFFFAOYSA-N
XLogP5.39
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.11
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-3-indoleacetic acid
CID 96734
2-(7-methyl-1H-indol-3-yl)acetic acid
CID 228473
2-(6-bromo-1H-indol-3-yl)acetic acid
CID 22485713
2,2-Bis(3,3'-indolyl)-isocaproic acid
CID 10641320
2-(4-bromo-1H-indol-3-yl)acetic acid
CID 13499084
(2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid
CID 69304000
Colletotryptin F
CID 156582376
3-(7-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 11131422
(7-Fluoro-1H-indol-3-yl)acetic acid
CID 22485714
2-(5-Bromo-1H-indol-3-yl)-2-(5-bromo-1H-indole-3-carboxamido) acetic acid
CID 71223614
2-(Indol-3-ylmethyl)indol-3-ylacetic acid
CID 129287
Fusariumindole B
CID 12427265

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid?
The IUPAC name of 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid (CID 102359653) is 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid is O=C(O)C(c1c[nH]c2c(Br)cccc12)c1c[nH]c2c(Br)cccc12.
What is the InChIKey of 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid?
The InChIKey is KYPPPMJKNUJWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N2O2/c19-13-5-1-3-9-11(7-21-16(9)13)15(18(23)24)12-8-22-17-10(12)4-2-6-14(17)20/h1-8,15,21-22H,(H,23,24).
What are the key properties of 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid?
2,2-bis(7-bromo-1H-indol-3-yl)acetic acid has a molecular weight of 448.11 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(7-bromo-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 102359653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).