N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide

C21H23N3O2 — CID 87040999

IUPACN-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1
InChIInChI=1S/C21H23N3O2/c1-4-6-20(25)23-16-7-5-8-17(12-16)24-21(26)15-9-10-19-18(11-15)13(2)14(3)22-19/h5,7-12,22H,4,6H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyZRGVURWFQDBJMT-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.78
Rot. Bonds5

About N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide

N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide (PubChem CID 87040999) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
PubChem CID87040999
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1
InChIInChI=1S/C21H23N3O2/c1-4-6-20(25)23-16-7-5-8-17(12-16)24-21(26)15-9-10-19-18(11-15)13(2)14(3)22-19/h5,7-12,22H,4,6H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyZRGVURWFQDBJMT-UHFFFAOYSA-N
XLogP4.78
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.78
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-(3-fluorophenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 26579048
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]benzoic acid
CID 23474692
N-[3-(dimethylcarbamoyl)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 30378480
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-phenylbenzamide
CID 129206265
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 34745053
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 26759503
N-(2-iodophenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 26581665
N-[3-[[2-[3-(butanoylamino)anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54839157
4-[(2,3-dimethyl-1H-indol-5-yl)oxy]-N-(3-fluorophenyl)benzamide
CID 129206342
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 17446454
2,3-dimethyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1H-indole-5-carboxamide
CID 46434037

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide (CID 87040999) is N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide is CCCC(=O)Nc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide?
The InChIKey is ZRGVURWFQDBJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-6-20(25)23-16-7-5-8-17(12-16)24-21(26)15-9-10-19-18(11-15)13(2)14(3)22-19/h5,7-12,22H,4,6H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide?
N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide is sourced from PubChem (CID 87040999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).