methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate

C16H22N2O3 — CID 25011625

IUPACmethyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(C)(C)O)c(CN(C)C)c2c1
InChIInChI=1S/C16H22N2O3/c1-16(2,20)14-12(9-18(3)4)11-8-10(15(19)21-5)6-7-13(11)17-14/h6-8,17,20H,9H2,1-5H3
InChIKeyNPMBLRHSJCEACF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate

methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate (PubChem CID 25011625) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate
PubChem CID25011625
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(C)(C)O)c(CN(C)C)c2c1
InChIInChI=1S/C16H22N2O3/c1-16(2,20)14-12(9-18(3)4)11-8-10(15(19)21-5)6-7-13(11)17-14/h6-8,17,20H,9H2,1-5H3
InChIKeyNPMBLRHSJCEACF-UHFFFAOYSA-N
XLogP2.24
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
methyl 3-(diethylaminomethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 730971
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
methyl 2-bromo-3-(2,2-difluoroethyl)-1H-indole-5-carboxylate
CID 152674651
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
3-[(dimethylamino)methyl]-2-prop-1-en-2-yl-1H-indole-5-carboxamide
CID 102067422
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 2-chloro-1H-indole-5-carboxylate
CID 139461467
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
methyl 2-methyl-3-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730962
methyl 3,5,8,10-tetraoxo-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13(18),14,16-hexaene-15-carboxylate
CID 11696235

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate (CID 25011625) is methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(C(C)(C)O)c(CN(C)C)c2c1.
What is the InChIKey of methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate?
The InChIKey is NPMBLRHSJCEACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,20)14-12(9-18(3)4)11-8-10(15(19)21-5)6-7-13(11)17-14/h6-8,17,20H,9H2,1-5H3.
What are the key properties of methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate?
methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(dimethylamino)methyl]-2-(2-hydroxypropan-2-yl)-1H-indole-5-carboxylate is sourced from PubChem (CID 25011625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).