N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen

C21H26N2O — CID 144948492

IUPACN-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen
SMILESCCc1ccc([C@H](C)NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1.[H][H]
InChIInChI=1S/C21H24N2O.H2/c1-5-16-6-8-17(9-7-16)15(4)23-21(24)18-10-11-20-19(12-18)13(2)14(3)22-20;/h6-12,15,22H,5H2,1-4H3,(H,23,24);1H/t15-;/m0./s1
InChIKeyKXHZYLJTFFQQJL-RSAXXLAASA-N
MW322.45 g/mol
LogP5.08
Rot. Bonds4

About N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen

N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen (PubChem CID 144948492) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen
PubChem CID144948492
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen
SMILESCCc1ccc([C@H](C)NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1.[H][H]
InChIInChI=1S/C21H24N2O.H2/c1-5-16-6-8-17(9-7-16)15(4)23-21(24)18-10-11-20-19(12-18)13(2)14(3)22-20;/h6-12,15,22H,5H2,1-4H3,(H,23,24);1H/t15-;/m0./s1
InChIKeyKXHZYLJTFFQQJL-RSAXXLAASA-N
XLogP5.08
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
N-(3-ethylpentan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 63836824
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
N-[1-(4-ethylphenyl)ethyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 133228176
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
CID 43109582
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63483320
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43097887
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
CID 42910188
N-[(1S)-1-(4-ethylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706676
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-iodobenzamide
CID 95356330
4-bromo-N-[1-(4-ethylphenyl)ethyl]-3-fluorobenzamide
CID 63525462
4-(aminomethyl)-N-[1-(4-ethylphenyl)ethyl]benzamide;hydrochloride
CID 119269307

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen?
The IUPAC name of N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen (CID 144948492) is N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen?
The canonical SMILES for N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen is CCc1ccc([C@H](C)NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1.[H][H].
What is the InChIKey of N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen?
The InChIKey is KXHZYLJTFFQQJL-RSAXXLAASA-N. The full InChI is InChI=1S/C21H24N2O.H2/c1-5-16-6-8-17(9-7-16)15(4)23-21(24)18-10-11-20-19(12-18)13(2)14(3)22-20;/h6-12,15,22H,5H2,1-4H3,(H,23,24);1H/t15-;/m0./s1.
What are the key properties of N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen?
N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen has a molecular weight of 322.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 144948492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).