tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate

C24H25BrN2O4 — CID 172880606

IUPACtert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate
SMILESC=CCN(C(=O)OCc1ccccc1)c1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H25BrN2O4/c1-5-15-26(22(28)30-16-17-11-7-6-8-12-17)21-20(25)18-13-9-10-14-19(18)27(21)23(29)31-24(2,3)4/h5-14H,1,15-16H2,2-4H3
InChIKeyBDMMPROJTHMYGM-UHFFFAOYSA-N
MW485.38 g/mol
LogP6.52
Rot. Bonds5

About tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate

tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate (PubChem CID 172880606) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate
PubChem CID172880606
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Nametert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate
SMILESC=CCN(C(=O)OCc1ccccc1)c1c(Br)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H25BrN2O4/c1-5-15-26(22(28)30-16-17-11-7-6-8-12-17)21-20(25)18-13-9-10-14-19(18)27(21)23(29)31-24(2,3)4/h5-14H,1,15-16H2,2-4H3
InChIKeyBDMMPROJTHMYGM-UHFFFAOYSA-N
XLogP6.52
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
CID 134947943
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 10643364
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67439624
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-bromo-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]indole-1-carboxylate
CID 134973676
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
CID 102258390
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate (CID 172880606) is tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate is C=CCN(C(=O)OCc1ccccc1)c1c(Br)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate?
The InChIKey is BDMMPROJTHMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c1-5-15-26(22(28)30-16-17-11-7-6-8-12-17)21-20(25)18-13-9-10-14-19(18)27(21)23(29)31-24(2,3)4/h5-14H,1,15-16H2,2-4H3.
What are the key properties of tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate?
tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate has a molecular weight of 485.38 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate is sourced from PubChem (CID 172880606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).