tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate

C26H31N3O5 — CID 168974032

IUPACtert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate
SMILESCC(=O)Oc1ccc(CCC(C)NC(=O)Nc2ccc3ccn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C26H31N3O5/c1-17(6-7-19-8-12-22(13-9-19)33-18(2)30)27-24(31)28-21-11-10-20-14-15-29(23(20)16-21)25(32)34-26(3,4)5/h8-17H,6-7H2,1-5H3,(H2,27,28,31)
InChIKeyNXATVIUFTQSITP-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate

tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate (PubChem CID 168974032) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate
PubChem CID168974032
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate
SMILESCC(=O)Oc1ccc(CCC(C)NC(=O)Nc2ccc3ccn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C26H31N3O5/c1-17(6-7-19-8-12-22(13-9-19)33-18(2)30)27-24(31)28-21-11-10-20-14-15-29(23(20)16-21)25(32)34-26(3,4)5/h8-17H,6-7H2,1-5H3,(H2,27,28,31)
InChIKeyNXATVIUFTQSITP-UHFFFAOYSA-N
XLogP5.49
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(1H-indol-6-ylcarbamoylamino)butyl]phenyl] acetate;hydrochloride
CID 168974058
tert-butyl 6-(hydroxymethyl)indole-1-carboxylate
CID 23560816
tert-butyl 6-(fluoromethyl)indole-1-carboxylate
CID 14616864
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
CID 66891568
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 16654571
tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate
CID 86894203
[4-(1-naphthalen-2-ylpropan-2-ylamino)phenyl] acetate
CID 168720430
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate (CID 168974032) is tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate is CC(=O)Oc1ccc(CCC(C)NC(=O)Nc2ccc3ccn(C(=O)OC(C)(C)C)c3c2)cc1.
What is the InChIKey of tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate?
The InChIKey is NXATVIUFTQSITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17(6-7-19-8-12-22(13-9-19)33-18(2)30)27-24(31)28-21-11-10-20-14-15-29(23(20)16-21)25(32)34-26(3,4)5/h8-17H,6-7H2,1-5H3,(H2,27,28,31).
What are the key properties of tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate?
tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(4-acetyloxyphenyl)butan-2-ylcarbamoylamino]indole-1-carboxylate is sourced from PubChem (CID 168974032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).