3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid

C17H22N2O3 — CID 66927171

IUPAC3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c2c1c(CCN(C)C)cn2C
InChIInChI=1S/C17H22N2O3/c1-18(2)10-9-13-11-19(3)17-12(6-8-15(20)21)5-7-14(22-4)16(13)17/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyVXSOFUURHVLAQL-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.39
Rot. Bonds6

About 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid

3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid (PubChem CID 66927171) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid
PubChem CID66927171
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c2c1c(CCN(C)C)cn2C
InChIInChI=1S/C17H22N2O3/c1-18(2)10-9-13-11-19(3)17-12(6-8-15(20)21)5-7-14(22-4)16(13)17/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyVXSOFUURHVLAQL-UHFFFAOYSA-N
XLogP2.39
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoate;hydrochloride
CID 86654328
3-[2-(dimethylamino)ethyl]-4-methoxy-1-methyl-N-phenylindol-7-amine
CID 50995627
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
N,N-dimethyl-2-(1-methyl-4-phenylmethoxy-7-prop-2-enylindol-3-yl)ethanamine
CID 166138190
(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine
CID 155527381
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
2-(6-fluoro-4-methoxy-1-methylindol-3-yl)-N,N-dimethylethanamine;hydrochloride
CID 68787061
(E)-3-(3-hydroxy-2-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 67512943
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047
(E)-3-[2-[2-(dimethylamino)ethoxy]-4-(ethylamino)-3-methoxyphenyl]prop-2-enoic acid
CID 142409362
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid (CID 66927171) is 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c2c1c(CCN(C)C)cn2C.
What is the InChIKey of 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid?
The InChIKey is VXSOFUURHVLAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18(2)10-9-13-11-19(3)17-12(6-8-15(20)21)5-7-14(22-4)16(13)17/h5-8,11H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid?
3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)ethyl]-4-methoxy-1-methylindol-7-yl]prop-2-enoic acid is sourced from PubChem (CID 66927171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).