2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid

C27H25BrN2O5 — CID 155166462

IUPAC2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid
SMILESCC(=O)Oc1nc2c3ccc(CC(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c2cc1Br
InChIInChI=1S/C27H25BrN2O5/c1-16(31)35-27-21(28)15-23-25(29-27)20-8-7-17(14-24(32)33)13-22(20)30(23)26(18-5-3-2-4-6-18)19-9-11-34-12-10-19/h2-8,13,15,19,26H,9-12,14H2,1H3,(H,32,33)
InChIKeyNVFWPKIHMMKADO-UHFFFAOYSA-N
MW537.41 g/mol
LogP5.52
Rot. Bonds6

About 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid

2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid (PubChem CID 155166462) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid
PubChem CID155166462
Molecular FormulaC27H25BrN2O5
Molecular Weight537.41 g/mol
Exact Mass536.09
IUPAC Name2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid
SMILESCC(=O)Oc1nc2c3ccc(CC(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c2cc1Br
InChIInChI=1S/C27H25BrN2O5/c1-16(31)35-27-21(28)15-23-25(29-27)20-8-7-17(14-24(32)33)13-22(20)30(23)26(18-5-3-2-4-6-18)19-9-11-34-12-10-19/h2-8,13,15,19,26H,9-12,14H2,1H3,(H,32,33)
InChIKeyNVFWPKIHMMKADO-UHFFFAOYSA-N
XLogP5.52
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid?
The IUPAC name of 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid (CID 155166462) is 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid.
What is the SMILES notation for 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid?
The canonical SMILES for 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid is CC(=O)Oc1nc2c3ccc(CC(=O)O)cc3n(C(c3ccccc3)C3CCOCC3)c2cc1Br.
What is the InChIKey of 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid?
The InChIKey is NVFWPKIHMMKADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-16(31)35-27-21(28)15-23-25(29-27)20-8-7-17(14-24(32)33)13-22(20)30(23)26(18-5-3-2-4-6-18)19-9-11-34-12-10-19/h2-8,13,15,19,26H,9-12,14H2,1H3,(H,32,33).
What are the key properties of 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid?
2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid has a molecular weight of 537.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxy-3-bromo-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]acetic acid is sourced from PubChem (CID 155166462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).