N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide

C15H19ClN2O — CID 90244956

IUPACN-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide
SMILESCC(C)(C)c1cc2c(NC(=O)CCCl)cccc2[nH]1
InChIInChI=1S/C15H19ClN2O/c1-15(2,3)13-9-10-11(17-13)5-4-6-12(10)18-14(19)7-8-16/h4-6,9,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyOTPNMTUXZBPGSS-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.03
Rot. Bonds3

About N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide

N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide (PubChem CID 90244956) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide.

Molecular Properties

Compound NameN-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide
PubChem CID90244956
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC NameN-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide
SMILESCC(C)(C)c1cc2c(NC(=O)CCCl)cccc2[nH]1
InChIInChI=1S/C15H19ClN2O/c1-15(2,3)13-9-10-11(17-13)5-4-6-12(10)18-14(19)7-8-16/h4-6,9,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyOTPNMTUXZBPGSS-UHFFFAOYSA-N
XLogP4.03
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-1H-indol-4-yl)-3-morpholin-4-ylpropanamide
CID 138457611
tert-butyl N-(2-methyl-1H-indol-4-yl)carbamate
CID 134485440
4-chloro-N-(1H-indazol-4-yl)butanamide
CID 63307555
N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide
CID 53268048
3-(tert-butylamino)-N-(1H-indazol-4-yl)propanamide
CID 54863202
N-(2-fluoro-2-methylpropyl)-2-methyl-1H-indol-4-amine
CID 83822411
3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide
CID 91692015
4-[(2-methyl-1H-indol-4-yl)amino]pent-3-en-2-one
CID 71834899
3-chloro-N-(3-chloro-2-fluorophenyl)propanamide
CID 28830698
N-(2-tert-butylphenyl)-5-chloropentanamide
CID 43697568
N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
CID 61251536
3-chloro-N-[2-(3-chloropropanoylamino)-4-methylphenyl]propanamide
CID 3509027

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide?
The IUPAC name of N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide (CID 90244956) is N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide.
What is the SMILES notation for N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide?
The canonical SMILES for N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide is CC(C)(C)c1cc2c(NC(=O)CCCl)cccc2[nH]1.
What is the InChIKey of N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide?
The InChIKey is OTPNMTUXZBPGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-15(2,3)13-9-10-11(17-13)5-4-6-12(10)18-14(19)7-8-16/h4-6,9,17H,7-8H2,1-3H3,(H,18,19).
What are the key properties of N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide?
N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide has a molecular weight of 278.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1H-indol-4-yl)-3-chloropropanamide is sourced from PubChem (CID 90244956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).