2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C18H21ClN2O4 — CID 11689129

IUPAC2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(c3cccc(Cl)c3n2CC(=O)O)C1
InChIInChI=1S/C18H21ClN2O4/c1-18(2,3)25-17(24)20-8-7-14-12(9-20)11-5-4-6-13(19)16(11)21(14)10-15(22)23/h4-6H,7-10H2,1-3H3,(H,22,23)
InChIKeyFYKNBWHFPWFVCD-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.67
Rot. Bonds2

About 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11689129) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11689129
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(c3cccc(Cl)c3n2CC(=O)O)C1
InChIInChI=1S/C18H21ClN2O4/c1-18(2,3)25-17(24)20-8-7-14-12(9-20)11-5-4-6-13(19)16(11)21(14)10-15(22)23/h4-6H,7-10H2,1-3H3,(H,22,23)
InChIKeyFYKNBWHFPWFVCD-UHFFFAOYSA-N
XLogP3.67
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11689129) is 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is CC(C)(C)OC(=O)N1CCc2c(c3cccc(Cl)c3n2CC(=O)O)C1.
What is the InChIKey of 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is FYKNBWHFPWFVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-18(2,3)25-17(24)20-8-7-14-12(9-20)11-5-4-6-13(19)16(11)21(14)10-15(22)23/h4-6H,7-10H2,1-3H3,(H,22,23).
What are the key properties of 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 364.83 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11689129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).