dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate

C21H27NO5 — CID 102292347

IUPACdimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1c[nH]c2ccc(OC)cc12)C1CCCCC1
InChIInChI=1S/C21H27NO5/c1-25-14-9-10-17-15(11-14)16(12-22-17)18(13-7-5-4-6-8-13)19(20(23)26-2)21(24)27-3/h9-13,18-19,22H,4-8H2,1-3H3
InChIKeyLDQYMUDNXDJHEV-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.80
Rot. Bonds6

About dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate

dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate (PubChem CID 102292347) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate
PubChem CID102292347
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namedimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1c[nH]c2ccc(OC)cc12)C1CCCCC1
InChIInChI=1S/C21H27NO5/c1-25-14-9-10-17-15(11-14)16(12-22-17)18(13-7-5-4-6-8-13)19(20(23)26-2)21(24)27-3/h9-13,18-19,22H,4-8H2,1-3H3
InChIKeyLDQYMUDNXDJHEV-UHFFFAOYSA-N
XLogP3.80
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(S)-cyclopentyl-(5-methoxy-1H-indol-3-yl)methanamine;hydrochloride
CID 171219271
3-[cyclohexyl(pyrrolidin-1-yl)methyl]-5-methoxy-1H-indole
CID 110453549
N-cyclohexyl-2-(5-methoxy-1H-indol-3-yl)-2-(2-oxoazetidin-1-yl)acetamide
CID 4529456
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
(R)-(5-methoxy-1H-indol-3-yl)-(oxan-4-yl)methanamine
CID 171246170
methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171239452
N-cyclopentyl-2-(5-methoxy-1H-indol-3-yl)-2-methylpropanamide
CID 113210132
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
N-[(4-cyclohexyloxyphenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 60614816
2-[cyclohexyl(methyl)amino]-2-(5-methoxy-1H-indol-3-yl)acetonitrile
CID 84757207
(E)-N-cyclopentyl-3-(5-methoxy-1H-indol-3-yl)prop-2-enamide
CID 71468192

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate (CID 102292347) is dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(c1c[nH]c2ccc(OC)cc12)C1CCCCC1.
What is the InChIKey of dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate?
The InChIKey is LDQYMUDNXDJHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-25-14-9-10-17-15(11-14)16(12-22-17)18(13-7-5-4-6-8-13)19(20(23)26-2)21(24)27-3/h9-13,18-19,22H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate?
dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate has a molecular weight of 373.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[cyclohexyl-(5-methoxy-1H-indol-3-yl)methyl]propanedioate is sourced from PubChem (CID 102292347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).