3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid

C20H23NO4 — CID 58907399

IUPAC3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid
SMILESCC1(C)COC2(CC=C(c3c[nH]c4cc(C(=O)O)ccc34)CC2)OC1
InChIInChI=1S/C20H23NO4/c1-19(2)11-24-20(25-12-19)7-5-13(6-8-20)16-10-21-17-9-14(18(22)23)3-4-15(16)17/h3-5,9-10,21H,6-8,11-12H2,1-2H3,(H,22,23)
InChIKeyFJXNTJXPACMPTL-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.20
Rot. Bonds2

About 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid

3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid (PubChem CID 58907399) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid
PubChem CID58907399
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid
SMILESCC1(C)COC2(CC=C(c3c[nH]c4cc(C(=O)O)ccc34)CC2)OC1
InChIInChI=1S/C20H23NO4/c1-19(2)11-24-20(25-12-19)7-5-13(6-8-20)16-10-21-17-9-14(18(22)23)3-4-15(16)17/h3-5,9-10,21H,6-8,11-12H2,1-2H3,(H,22,23)
InChIKeyFJXNTJXPACMPTL-UHFFFAOYSA-N
XLogP4.20
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid with MolForge

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Related Compounds

3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole
CID 57384806
3-(3-fluorophenyl)-1H-indole-6-carboxylic acid
CID 59625885
3-(5-hydroxy-1H-indol-3-yl)-1H-indole-6-carboxylic acid
CID 59364245
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 75452399
ethyl 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-6-carboxylate
CID 66863463
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfanylpropan-1-one
CID 56815883
[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113087088
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(3-methylphenyl)ethanone
CID 113087040
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-phenylbutan-1-one
CID 60516306
2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 56813191
methyl 3-(2-methyloxan-2-yl)-1H-indole-6-carboxylate
CID 170993355
ethane;8-phenyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 91004379

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid?
The IUPAC name of 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid (CID 58907399) is 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid is CC1(C)COC2(CC=C(c3c[nH]c4cc(C(=O)O)ccc34)CC2)OC1.
What is the InChIKey of 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid?
The InChIKey is FJXNTJXPACMPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-19(2)11-24-20(25-12-19)7-5-13(6-8-20)16-10-21-17-9-14(18(22)23)3-4-15(16)17/h3-5,9-10,21H,6-8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid?
3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid is sourced from PubChem (CID 58907399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).