N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C26H29N5O3 — CID 90491028

IUPACN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1cn(C)c2ccccc12
InChIInChI=1S/C26H29N5O3/c1-29(2)22(20-15-30(3)21-9-5-4-8-19(20)21)14-27-25(33)26(34)28-18-11-16-7-6-10-31-23(32)13-17(12-18)24(16)31/h4-5,8-9,11-12,15,22H,6-7,10,13-14H2,1-3H3,(H,27,33)(H,28,34)
InChIKeyUXYWLJQHOHACSD-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.37
Rot. Bonds5

About N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 90491028) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID90491028
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1cn(C)c2ccccc12
InChIInChI=1S/C26H29N5O3/c1-29(2)22(20-15-30(3)21-9-5-4-8-19(20)21)14-27-25(33)26(34)28-18-11-16-7-6-10-31-23(32)13-17(12-18)24(16)31/h4-5,8-9,11-12,15,22H,6-7,10,13-14H2,1-3H3,(H,27,33)(H,28,34)
InChIKeyUXYWLJQHOHACSD-UHFFFAOYSA-N
XLogP2.37
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorophenyl)-N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]oxamide
CID 90490981
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 90490965
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90535296
N-[2-(dimethylamino)ethyl]-N'-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]oxamide
CID 90491021
N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121134376
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]oxamide
CID 71780353
N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 41192456
1-(3,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]urea
CID 90490859
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
CID 90491001
N-[2-(4-fluorophenyl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 7384488
1-[(2S)-2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-ethylurea
CID 95982226
N'-(3,5-dimethylphenyl)-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]oxamide
CID 90535242

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 90491028) is N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is CN(C)C(CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1cn(C)c2ccccc12.
What is the InChIKey of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is UXYWLJQHOHACSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-29(2)22(20-15-30(3)21-9-5-4-8-19(20)21)14-27-25(33)26(34)28-18-11-16-7-6-10-31-23(32)13-17(12-18)24(16)31/h4-5,8-9,11-12,15,22H,6-7,10,13-14H2,1-3H3,(H,27,33)(H,28,34).
What are the key properties of N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 459.55 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 90491028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).