N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene

About N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene

N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene (PubChem CID 145164460) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene.

Molecular Properties

Compound Name	N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene
PubChem CID	145164460
Molecular Formula	C32H37N3O5
Molecular Weight	543.66 g/mol
Exact Mass	543.27
IUPAC Name	N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene
SMILES	COc1ccc2[nH]c(C(=O)N(CC=O)CCN(C)Cc3cccc(C4(O)COC4)c3)cc2c1.Cc1ccccc1
InChI	InChI=1S/C25H29N3O5.C7H8/c1-27(15-18-4-3-5-20(12-18)25(31)16-33-17-25)8-9-28(10-11-29)24(30)23-14-19-13-21(32-2)6-7-22(19)26-23;1-7-5-3-2-4-6-7/h3-7,11-14,26,31H,8-10,15-17H2,1-2H3;2-6H,1H3
InChIKey	CUFGZOSYBAXEKV-UHFFFAOYSA-N
XLogP	4.16
TPSA	95.10 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene?

The IUPAC name of N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene (CID 145164460) is N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene.

What is the SMILES notation for N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene?

The canonical SMILES for N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene is COc1ccc2[nH]c(C(=O)N(CC=O)CCN(C)Cc3cccc(C4(O)COC4)c3)cc2c1.Cc1ccccc1.

What is the InChIKey of N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene?

The InChIKey is CUFGZOSYBAXEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5.C7H8/c1-27(15-18-4-3-5-20(12-18)25(31)16-33-17-25)8-9-28(10-11-29)24(30)23-14-19-13-21(32-2)6-7-22(19)26-23;1-7-5-3-2-4-6-7/h3-7,11-14,26,31H,8-10,15-17H2,1-2H3;2-6H,1H3.

What are the key properties of N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene?

N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene has a molecular weight of 543.66 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene is sourced from PubChem (CID 145164460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).