tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate

C38H36BrN3O9 — CID 69257875

IUPACtert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cc2c(c(C(=O)N[C@@H](COC(=O)c3cc(Br)cc4c3OCCO4)Cc3c[nH]c4ccccc34)c1)OCCO2
InChIInChI=1S/C38H36BrN3O9/c1-38(2,3)51-37(45)42-10-6-9-30(42)22-16-27(33-31(17-22)46-11-13-48-33)35(43)41-25(15-23-20-40-29-8-5-4-7-26(23)29)21-50-36(44)28-18-24(39)19-32-34(28)49-14-12-47-32/h4-10,16-20,25,40H,11-15,21H2,1-3H3,(H,41,43)/t25-/m1/s1
InChIKeyKOEKHJMVINIJBT-RUZDIDTESA-N
MW758.62 g/mol
LogP6.92
Rot. Bonds8

About tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate

tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate (PubChem CID 69257875) has the molecular formula C38H36BrN3O9 and a molecular weight of 758.62 g/mol. Its IUPAC name is tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate
PubChem CID69257875
Molecular FormulaC38H36BrN3O9
Molecular Weight758.62 g/mol
Exact Mass757.16
IUPAC Nametert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cc2c(c(C(=O)N[C@@H](COC(=O)c3cc(Br)cc4c3OCCO4)Cc3c[nH]c4ccccc34)c1)OCCO2
InChIInChI=1S/C38H36BrN3O9/c1-38(2,3)51-37(45)42-10-6-9-30(42)22-16-27(33-31(17-22)46-11-13-48-33)35(43)41-25(15-23-20-40-29-8-5-4-7-26(23)29)21-50-36(44)28-18-24(39)19-32-34(28)49-14-12-47-32/h4-10,16-20,25,40H,11-15,21H2,1-3H3,(H,41,43)/t25-/m1/s1
InChIKeyKOEKHJMVINIJBT-RUZDIDTESA-N
XLogP6.92
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.62
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate 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-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786728
7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786717
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786662
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786723
[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate
CID 101070794
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
5-(1-benzofuran-2-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 24962031
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(6-methoxy-3-pyridinyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 59786669
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate (CID 69257875) is tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1cc2c(c(C(=O)N[C@@H](COC(=O)c3cc(Br)cc4c3OCCO4)Cc3c[nH]c4ccccc34)c1)OCCO2.
What is the InChIKey of tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate?
The InChIKey is KOEKHJMVINIJBT-RUZDIDTESA-N. The full InChI is InChI=1S/C38H36BrN3O9/c1-38(2,3)51-37(45)42-10-6-9-30(42)22-16-27(33-31(17-22)46-11-13-48-33)35(43)41-25(15-23-20-40-29-8-5-4-7-26(23)29)21-50-36(44)28-18-24(39)19-32-34(28)49-14-12-47-32/h4-10,16-20,25,40H,11-15,21H2,1-3H3,(H,41,43)/t25-/m1/s1.
What are the key properties of tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate?
tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate has a molecular weight of 758.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 69257875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).