5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide

C25H29N3O3 — CID 145164240

IUPAC5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N(CC=O)CCN(C)Cc3cccc(C4COC4)c3)cc2c1
InChIInChI=1S/C25H29N3O3/c1-18-6-7-23-21(12-18)14-24(26-23)25(30)28(10-11-29)9-8-27(2)15-19-4-3-5-20(13-19)22-16-31-17-22/h3-7,11-14,22,26H,8-10,15-17H2,1-2H3
InChIKeyVJCLOQDNZOZYIY-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.36
Rot. Bonds9

About 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide

5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide (PubChem CID 145164240) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide
PubChem CID145164240
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N(CC=O)CCN(C)Cc3cccc(C4COC4)c3)cc2c1
InChIInChI=1S/C25H29N3O3/c1-18-6-7-23-21(12-18)14-24(26-23)25(30)28(10-11-29)9-8-27(2)15-19-4-3-5-20(13-19)22-16-31-17-22/h3-7,11-14,22,26H,8-10,15-17H2,1-2H3
InChIKeyVJCLOQDNZOZYIY-UHFFFAOYSA-N
XLogP3.36
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide (CID 145164240) is 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide is Cc1ccc2[nH]c(C(=O)N(CC=O)CCN(C)Cc3cccc(C4COC4)c3)cc2c1.
What is the InChIKey of 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide?
The InChIKey is VJCLOQDNZOZYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-6-7-23-21(12-18)14-24(26-23)25(30)28(10-11-29)9-8-27(2)15-19-4-3-5-20(13-19)22-16-31-17-22/h3-7,11-14,22,26H,8-10,15-17H2,1-2H3.
What are the key properties of 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide?
5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[methyl-[[3-(oxetan-3-yl)phenyl]methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 145164240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).