7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

C18H20ClNO4 — CID 18984730

IUPAC7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C18H20ClNO4/c1-18(2,3)24-13(21)7-10-5-4-9-6-11(19)8-12-14(9)15(10)16(20-12)17(22)23/h6,8,10,20H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyJFWWBJKHVMTEJL-UHFFFAOYSA-N
MW349.81 g/mol
LogP4.28
Rot. Bonds3

About 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (PubChem CID 18984730) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
PubChem CID18984730
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C18H20ClNO4/c1-18(2,3)24-13(21)7-10-5-4-9-6-11(19)8-12-14(9)15(10)16(20-12)17(22)23/h6,8,10,20H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyJFWWBJKHVMTEJL-UHFFFAOYSA-N
XLogP4.28
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The IUPAC name of 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (CID 18984730) is 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.
What is the SMILES notation for 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The canonical SMILES for 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is CC(C)(C)OC(=O)CC1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23.
What is the InChIKey of 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The InChIKey is JFWWBJKHVMTEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-18(2,3)24-13(21)7-10-5-4-9-6-11(19)8-12-14(9)15(10)16(20-12)17(22)23/h6,8,10,20H,4-5,7H2,1-3H3,(H,22,23).
What are the key properties of 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid has a molecular weight of 349.81 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is sourced from PubChem (CID 18984730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).