4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide

C23H26ClN3O2 — CID 52521357

IUPAC4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C23H26ClN3O2/c1-14(2)21(27-22(28)16-8-10-17(24)11-9-16)23(29)25-13-12-18-15(3)26-20-7-5-4-6-19(18)20/h4-11,14,21,26H,12-13H2,1-3H3,(H,25,29)(H,27,28)/t21-/m1/s1
InChIKeyKVRDDLZYTIEMKB-OAQYLSRUSA-N
MW411.93 g/mol
LogP4.24
Rot. Bonds7

About 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 52521357) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID52521357
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C23H26ClN3O2/c1-14(2)21(27-22(28)16-8-10-17(24)11-9-16)23(29)25-13-12-18-15(3)26-20-7-5-4-6-19(18)20/h4-11,14,21,26H,12-13H2,1-3H3,(H,25,29)(H,27,28)/t21-/m1/s1
InChIKeyKVRDDLZYTIEMKB-OAQYLSRUSA-N
XLogP4.24
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 17449230
N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25339429
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
4-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776348
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776329
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052
N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
4-chloro-N-[1-(3-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 111429014

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide (CID 52521357) is 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide is Cc1[nH]c2ccccc2c1CCNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is KVRDDLZYTIEMKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-14(2)21(27-22(28)16-8-10-17(24)11-9-16)23(29)25-13-12-18-15(3)26-20-7-5-4-6-19(18)20/h4-11,14,21,26H,12-13H2,1-3H3,(H,25,29)(H,27,28)/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 411.93 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 52521357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).