ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

C25H32N4O3 — CID 146071474

IUPACethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C)c2cc(-c3ccncc3)c(O)c(CN(C)C)c12
InChIInChI=1S/C25H32N4O3/c1-5-32-25(31)23-21(16-29-12-6-7-13-29)28(4)20-14-18(17-8-10-26-11-9-17)24(30)19(22(20)23)15-27(2)3/h8-11,14,30H,5-7,12-13,15-16H2,1-4H3
InChIKeyCABGDEFBVFNSFK-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.78
Rot. Bonds7

About ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 146071474) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
PubChem CID146071474
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C)c2cc(-c3ccncc3)c(O)c(CN(C)C)c12
InChIInChI=1S/C25H32N4O3/c1-5-32-25(31)23-21(16-29-12-6-7-13-29)28(4)20-14-18(17-8-10-26-11-9-17)24(30)19(22(20)23)15-27(2)3/h8-11,14,30H,5-7,12-13,15-16H2,1-4H3
InChIKeyCABGDEFBVFNSFK-UHFFFAOYSA-N
XLogP3.78
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (CID 146071474) is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCCC2)n(C)c2cc(-c3ccncc3)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is CABGDEFBVFNSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-32-25(31)23-21(16-29-12-6-7-13-29)28(4)20-14-18(17-8-10-26-11-9-17)24(30)19(22(20)23)15-27(2)3/h8-11,14,30H,5-7,12-13,15-16H2,1-4H3.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 146071474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).