N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane

C31H49N3O4 — CID 145164197

IUPACN-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane
SMILESCC.CC.CCN(CCN(C=O)Cc1ccccc1)C(=O)c1cc2cc(OC)ccc2[nH]1.COC(C)(C)C
InChIInChI=1S/C22H25N3O3.C5H12O.2C2H6/c1-3-25(12-11-24(16-26)15-17-7-5-4-6-8-17)22(27)21-14-18-13-19(28-2)9-10-20(18)23-21;1-5(2,3)6-4;2*1-2/h4-10,13-14,16,23H,3,11-12,15H2,1-2H3;1-4H3;2*1-2H3
InChIKeyIPYRHZMYLAKGIJ-UHFFFAOYSA-N
MW527.75 g/mol
LogP6.78
Rot. Bonds9

About N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane

N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane (PubChem CID 145164197) has the molecular formula C31H49N3O4 and a molecular weight of 527.75 g/mol. Its IUPAC name is N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane.

Molecular Properties

Compound NameN-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane
PubChem CID145164197
Molecular FormulaC31H49N3O4
Molecular Weight527.75 g/mol
Exact Mass527.37
IUPAC NameN-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane
SMILESCC.CC.CCN(CCN(C=O)Cc1ccccc1)C(=O)c1cc2cc(OC)ccc2[nH]1.COC(C)(C)C
InChIInChI=1S/C22H25N3O3.C5H12O.2C2H6/c1-3-25(12-11-24(16-26)15-17-7-5-4-6-8-17)22(27)21-14-18-13-19(28-2)9-10-20(18)23-21;1-5(2,3)6-4;2*1-2/h4-10,13-14,16,23H,3,11-12,15H2,1-2H3;1-4H3;2*1-2H3
InChIKeyIPYRHZMYLAKGIJ-UHFFFAOYSA-N
XLogP6.78
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4,5-dihydro-1H-indol-2-ylmethyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide
CID 145164483
5-cyclopropyl-N-ethyl-N-[2-[formyl-[[3-(oxetan-3-yloxy)phenyl]methyl]amino]ethyl]-1H-indole-2-carboxamide;toluene
CID 145164631
5-methoxy-N-[2-[methyl-[(6-oxo-1H-pyridin-2-yl)methyl]amino]ethyl]-N-(2-oxoethyl)-1H-indole-2-carboxamide
CID 145164401
N-[2-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl-methylamino]ethyl]-5-methoxy-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene
CID 145164460
N,5-dimethoxy-N-methyl-1H-indole-2-carboxamide
CID 23003326
N-benzyl-5-fluoro-N-(2-methoxyethyl)-1H-indole-2-carboxamide
CID 39999780
N-benzyl-N-ethyl-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 4971091
N-[2-[[4-(2-hydroxyethoxy)phenyl]methyl-methylamino]ethyl]-5-methyl-N-(2-oxoethyl)-1H-indole-2-carboxamide;toluene
CID 145164191
N-ethyl-N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-1H-indole-2-carboxamide
CID 129055090
N-[(3-methoxyphenyl)methyl]-N-methyl-1H-indole-2-carboxamide
CID 29217686
tert-butyl N-ethyl-N-[[2-[(6-methoxy-1H-indole-2-carbonyl)amino]phenyl]methyl]carbamate
CID 60557768
5-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207269

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane?
The IUPAC name of N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane (CID 145164197) is N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane.
What is the SMILES notation for N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane?
The canonical SMILES for N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane is CC.CC.CCN(CCN(C=O)Cc1ccccc1)C(=O)c1cc2cc(OC)ccc2[nH]1.COC(C)(C)C.
What is the InChIKey of N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane?
The InChIKey is IPYRHZMYLAKGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C5H12O.2C2H6/c1-3-25(12-11-24(16-26)15-17-7-5-4-6-8-17)22(27)21-14-18-13-19(28-2)9-10-20(18)23-21;1-5(2,3)6-4;2*1-2/h4-10,13-14,16,23H,3,11-12,15H2,1-2H3;1-4H3;2*1-2H3.
What are the key properties of N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane?
N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane has a molecular weight of 527.75 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(formyl)amino]ethyl]-N-ethyl-5-methoxy-1H-indole-2-carboxamide;ethane;2-methoxy-2-methylpropane is sourced from PubChem (CID 145164197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).