tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate

C27H31N3O5 — CID 135172040

IUPACtert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)c(NC(=O)NC3CC3)cc12
InChIInChI=1S/C27H31N3O5/c1-17(31)21-14-30(15-25(32)35-27(2,3)4)23-13-24(34-16-18-8-6-5-7-9-18)22(12-20(21)23)29-26(33)28-19-10-11-19/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H2,28,29,33)
InChIKeyLAAIOHBHDAQRPP-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.05
Rot. Bonds8

About tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate (PubChem CID 135172040) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate
PubChem CID135172040
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nametert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)c(NC(=O)NC3CC3)cc12
InChIInChI=1S/C27H31N3O5/c1-17(31)21-14-30(15-25(32)35-27(2,3)4)23-13-24(34-16-18-8-6-5-7-9-18)22(12-20(21)23)29-26(33)28-19-10-11-19/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H2,28,29,33)
InChIKeyLAAIOHBHDAQRPP-UHFFFAOYSA-N
XLogP5.05
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetate
CID 135172043
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-(pyrimidine-5-carbonylamino)indol-1-yl]acetate
CID 135172033
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
2-methylbutan-2-yl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(phenylmethoxycarbonylamino)indol-1-yl]acetate
CID 135171850
tert-butyl 2-[3-methoxy-4-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]acetate
CID 23511829
tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301037
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate
CID 22053399
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
1-(2-hydroxycyclohexyl)-3-(4-methyl-2-phenylmethoxyphenyl)urea
CID 56518924
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
2-amino-N-cyclopropyl-3-methoxy-4-phenylmethoxybenzamide
CID 162701297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate (CID 135172040) is tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)c(NC(=O)NC3CC3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate?
The InChIKey is LAAIOHBHDAQRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-17(31)21-14-30(15-25(32)35-27(2,3)4)23-13-24(34-16-18-8-6-5-7-9-18)22(12-20(21)23)29-26(33)28-19-10-11-19/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H2,28,29,33).
What are the key properties of tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate has a molecular weight of 477.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-(cyclopropylcarbamoylamino)-6-phenylmethoxyindol-1-yl]acetate is sourced from PubChem (CID 135172040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).