2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

C17H18Cl3NO3 — CID 21099119

IUPAC2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCCC1(CC(=O)O)OCCc2c1[nH]c1c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C17H18Cl3NO3/c1-2-3-5-17(8-12(22)23)16-9(4-6-24-17)13-14(20)10(18)7-11(19)15(13)21-16/h7,21H,2-6,8H2,1H3,(H,22,23)
InChIKeyAVKZUJNKMCAOSQ-UHFFFAOYSA-N
MW390.69 g/mol
LogP5.56
Rot. Bonds5

About 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 21099119) has the molecular formula C17H18Cl3NO3 and a molecular weight of 390.69 g/mol. Its IUPAC name is 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID21099119
Molecular FormulaC17H18Cl3NO3
Molecular Weight390.69 g/mol
Exact Mass389.04
IUPAC Name2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCCC1(CC(=O)O)OCCc2c1[nH]c1c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C17H18Cl3NO3/c1-2-3-5-17(8-12(22)23)16-9(4-6-24-17)13-14(20)10(18)7-11(19)15(13)21-16/h7,21H,2-6,8H2,1H3,(H,22,23)
InChIKeyAVKZUJNKMCAOSQ-UHFFFAOYSA-N
XLogP5.56
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 21099119) is 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCCCC1(CC(=O)O)OCCc2c1[nH]c1c(Cl)cc(Cl)c(Cl)c21.
What is the InChIKey of 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is AVKZUJNKMCAOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO3/c1-2-3-5-17(8-12(22)23)16-9(4-6-24-17)13-14(20)10(18)7-11(19)15(13)21-16/h7,21H,2-6,8H2,1H3,(H,22,23).
What are the key properties of 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 390.69 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 21099119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).