[4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride

C21H24ClN3O3 — CID 168974058

IUPAC[4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc(CCC(C)NC(=O)Nc2ccc3cc[nH]c3c2)cc1.Cl
InChIInChI=1S/C21H23N3O3.ClH/c1-14(3-4-16-5-9-19(10-6-16)27-15(2)25)23-21(26)24-18-8-7-17-11-12-22-20(17)13-18;/h5-14,22H,3-4H2,1-2H3,(H2,23,24,26);1H
InChIKeyODMCFUKVFVZISZ-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.66
Rot. Bonds6

About [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride

[4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride (PubChem CID 168974058) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride
PubChem CID168974058
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name[4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc(CCC(C)NC(=O)Nc2ccc3cc[nH]c3c2)cc1.Cl
InChIInChI=1S/C21H23N3O3.ClH/c1-14(3-4-16-5-9-19(10-6-16)27-15(2)25)23-21(26)24-18-8-7-17-11-12-22-20(17)13-18;/h5-14,22H,3-4H2,1-2H3,(H2,23,24,26);1H
InChIKeyODMCFUKVFVZISZ-UHFFFAOYSA-N
XLogP4.66
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate
CID 168974032
1-(1H-indol-6-yl)-3-(4-octylphenyl)urea
CID 155412325
1-(1H-indol-6-yl)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 155412266
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
1-(2-ethylphenyl)-3-(1H-indol-6-yl)urea
CID 17181458
N-[2-(1H-indol-6-ylmethylamino)ethyl]-2-methylpropanamide
CID 102909292
N-(1H-indol-6-yl)-2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75531649
2-methyl-N-[4-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945466
2-methyl-N-[4-[[(2S)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945465
[4-(4-phenylbutan-2-ylcarbamoyl)phenyl] acetate
CID 3865423
1-(2-cyclopropylethyl)-3-(1H-indol-6-yl)urea
CID 155411868
1-(1H-indol-6-yl)-3-pentylurea
CID 155412349

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride (CID 168974058) is [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccc(CCC(C)NC(=O)Nc2ccc3cc[nH]c3c2)cc1.Cl.
What is the InChIKey of [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride?
The InChIKey is ODMCFUKVFVZISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.ClH/c1-14(3-4-16-5-9-19(10-6-16)27-15(2)25)23-21(26)24-18-8-7-17-11-12-22-20(17)13-18;/h5-14,22H,3-4H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride?
[4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 168974058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).