2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate

C18H25NO3 — CID 141093705

IUPAC2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate
SMILESCCCn1cc(C(=O)OCC(C)(C)C)c2cc(OC)ccc21
InChIInChI=1S/C18H25NO3/c1-6-9-19-11-15(17(20)22-12-18(2,3)4)14-10-13(21-5)7-8-16(14)19/h7-8,10-11H,6,9,12H2,1-5H3
InChIKeyXGVPMSBUSVSXRE-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.26
Rot. Bonds5

About 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate

2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate (PubChem CID 141093705) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate
PubChem CID141093705
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate
SMILESCCCn1cc(C(=O)OCC(C)(C)C)c2cc(OC)ccc21
InChIInChI=1S/C18H25NO3/c1-6-9-19-11-15(17(20)22-12-18(2,3)4)14-10-13(21-5)7-8-16(14)19/h7-8,10-11H,6,9,12H2,1-5H3
InChIKeyXGVPMSBUSVSXRE-UHFFFAOYSA-N
XLogP4.26
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-1-propylindole-3-carboxylic acid
CID 53418823
4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
CID 117098652
1-(5-methoxy-1-propylindol-3-yl)ethanol
CID 83944528
2-(1-ethyl-5-methoxyindol-3-yl)-2-oxo-N-propan-2-ylacetamide
CID 123864868
methyl 1-ethyl-5-methoxycarbonyloxyindole-3-carboxylate
CID 57297438
ethyl 2-[2-(diethylamino)ethyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate
CID 12812987
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
methyl 2-[1-(2-aminoethyl)-5-methoxyindol-3-yl]acetate
CID 83948380
methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate
CID 139497282
methyl 2-[1-(3-hydroxypropyl)-5-methoxyindol-3-yl]acetate
CID 83944534
N-(diaminomethylidene)-1-ethyl-6-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 45264362
2-[1-(2-aminoethyl)-6-methoxyindol-3-yl]acetic acid
CID 83945216

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate (CID 141093705) is 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate is CCCn1cc(C(=O)OCC(C)(C)C)c2cc(OC)ccc21.
What is the InChIKey of 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate?
The InChIKey is XGVPMSBUSVSXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-6-9-19-11-15(17(20)22-12-18(2,3)4)14-10-13(21-5)7-8-16(14)19/h7-8,10-11H,6,9,12H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate?
2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5-methoxy-1-propylindole-3-carboxylate is sourced from PubChem (CID 141093705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).