[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone

C25H30N4O3 — CID 88940141

IUPAC[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)C1CO1)c(CN1CCCC1)n2C
InChIInChI=1S/C25H30N4O3/c1-27(2)13-18-22-19(11-17(24(18)30)16-7-6-8-26-12-16)28(3)20(14-29-9-4-5-10-29)23(22)25(31)21-15-32-21/h6-8,11-12,21,30H,4-5,9-10,13-15H2,1-3H3
InChIKeyILSIVFNLTNRSHP-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.18
Rot. Bonds7

About [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone

[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone (PubChem CID 88940141) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
PubChem CID88940141
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
SMILESCN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)C1CO1)c(CN1CCCC1)n2C
InChIInChI=1S/C25H30N4O3/c1-27(2)13-18-22-19(11-17(24(18)30)16-7-6-8-26-12-16)28(3)20(14-29-9-4-5-10-29)23(22)25(31)21-15-32-21/h6-8,11-12,21,30H,4-5,9-10,13-15H2,1-3H3
InChIKeyILSIVFNLTNRSHP-UHFFFAOYSA-N
XLogP3.18
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
CID 68811139
2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carboxylic acid
CID 68811608
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 146071474
5-hydroxy-1-methyl-6-pyridin-4-yl-2,4-bis(pyrrolidin-1-ylmethyl)indole-3-carboxylic acid
CID 137224480
2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindole-3-carbonitrile
CID 146071505
ethyl 5-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)-4-(pyrazol-1-ylmethyl)-6-pyridin-3-ylindole-3-carboxylate;dihydrochloride
CID 143583233
[6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone
CID 89207680
N,N-dimethyl-1-(2-pyridin-3-ylphenyl)methanamine
CID 90921130
8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123312853
piperidin-1-yl-[1-[(2-pyridin-3-ylphenyl)methyl]piperidin-4-yl]methanone
CID 134801404
N-propan-2-yl-1-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 134803038
(4-phenylpiperidin-1-yl)-[1-[(2-pyridin-3-ylphenyl)methyl]piperidin-4-yl]methanone
CID 134800699

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
The IUPAC name of [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone (CID 88940141) is [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
The canonical SMILES for [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone is CN(C)Cc1c(O)c(-c2cccnc2)cc2c1c(C(=O)C1CO1)c(CN1CCCC1)n2C.
What is the InChIKey of [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
The InChIKey is ILSIVFNLTNRSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-27(2)13-18-22-19(11-17(24(18)30)16-7-6-8-26-12-16)28(3)20(14-29-9-4-5-10-29)23(22)25(31)21-15-32-21/h6-8,11-12,21,30H,4-5,9-10,13-15H2,1-3H3.
What are the key properties of [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone?
[4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone has a molecular weight of 434.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-yl-2-(pyrrolidin-1-ylmethyl)indol-3-yl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 88940141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).