[7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone

C27H36N4O2 — CID 142593211

IUPAC[7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone
SMILESCCc1cccc(C)c1CNc1cc(C(=O)N2CC(NCCOC)C2)cc2c(C)c(C)[nH]c12
InChIInChI=1S/C27H36N4O2/c1-6-20-9-7-8-17(2)24(20)14-29-25-13-21(12-23-18(3)19(4)30-26(23)25)27(32)31-15-22(16-31)28-10-11-33-5/h7-9,12-13,22,28-30H,6,10-11,14-16H2,1-5H3
InChIKeyOOQRRSGESYHFNP-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.33
Rot. Bonds9

About [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone

[7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone (PubChem CID 142593211) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone
PubChem CID142593211
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name[7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone
SMILESCCc1cccc(C)c1CNc1cc(C(=O)N2CC(NCCOC)C2)cc2c(C)c(C)[nH]c12
InChIInChI=1S/C27H36N4O2/c1-6-20-9-7-8-17(2)24(20)14-29-25-13-21(12-23-18(3)19(4)30-26(23)25)27(32)31-15-22(16-31)28-10-11-33-5/h7-9,12-13,22,28-30H,6,10-11,14-16H2,1-5H3
InChIKeyOOQRRSGESYHFNP-UHFFFAOYSA-N
XLogP4.33
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[[[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indol-7-yl]amino]methyl]-3-methylphenyl]carbamate
CID 142593086
[7-[(2-chloro-4-fluorophenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593197
[3-(azetidin-1-yl)azetidin-1-yl]-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone
CID 178179472
[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-6-yl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone
CID 138622201
[7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone
CID 178179402
methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate
CID 178179474
8-[(2-ethyl-6-methylphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 11370742
[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridin-6-yl]-(3-fluoroazetidin-1-yl)methanone
CID 138646701
(2,2-dimethylazetidin-1-yl)-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]methanone
CID 178179386
[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone
CID 178179403
[3-chloro-7-[(4-fluoro-2-methylphenyl)methylamino]-2-methyl-1H-indol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593341
[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 110126454

Frequently Asked Questions

What is the IUPAC name of [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone?
The IUPAC name of [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone (CID 142593211) is [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone.
What is the SMILES notation for [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone?
The canonical SMILES for [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone is CCc1cccc(C)c1CNc1cc(C(=O)N2CC(NCCOC)C2)cc2c(C)c(C)[nH]c12.
What is the InChIKey of [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone?
The InChIKey is OOQRRSGESYHFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-6-20-9-7-8-17(2)24(20)14-29-25-13-21(12-23-18(3)19(4)30-26(23)25)27(32)31-15-22(16-31)28-10-11-33-5/h7-9,12-13,22,28-30H,6,10-11,14-16H2,1-5H3.
What are the key properties of [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone?
[7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone has a molecular weight of 448.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-ethyl-6-methylphenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[3-(2-methoxyethylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 142593211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).