methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C25H31NO4 — CID 76838896

IUPACmethyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCCO)CCc1cccc(OC)c1
InChIInChI=1S/C25H31NO4/c1-29-22-6-3-5-19(18-22)13-15-26(14-4-16-27)24-11-9-21-17-20(7-10-23(21)24)8-12-25(28)30-2/h3,5-8,10,12,17-18,24,27H,4,9,11,13-16H2,1-2H3
InChIKeyAORRMVFHYQQPTR-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.80
Rot. Bonds10

About methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838896) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76838896
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCCO)CCc1cccc(OC)c1
InChIInChI=1S/C25H31NO4/c1-29-22-6-3-5-19(18-22)13-15-26(14-4-16-27)24-11-9-21-17-20(7-10-23(21)24)8-12-25(28)30-2/h3,5-8,10,12,17-18,24,27H,4,9,11,13-16H2,1-2H3
InChIKeyAORRMVFHYQQPTR-UHFFFAOYSA-N
XLogP3.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614521
methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837942
N-hydroxy-3-[(1S)-1-[3-hydroxypropyl-[2-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 90969801
methyl (E)-3-[1-[2-(2-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614513
methyl (E)-3-[1-[2-hydroxyethyl-[2-(3-methylphenoxy)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614509
methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838029
methyl 3-[1-[2-(2,5-dimethylphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837948
3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 173194731
3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76837994
(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(5-methoxy-1H-indol-2-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614122
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837961
N-hydroxy-3-[1-[2-hydroxyethyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838654

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838896) is methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCCO)CCc1cccc(OC)c1.
What is the InChIKey of methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is AORRMVFHYQQPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-29-22-6-3-5-19(18-22)13-15-26(14-4-16-27)24-11-9-21-17-20(7-10-23(21)24)8-12-25(28)30-2/h3,5-8,10,12,17-18,24,27H,4,9,11,13-16H2,1-2H3.
What are the key properties of methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 409.53 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).