tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

C29H28N4O6 — CID 10554165

IUPACtert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]4C[C@]124)CC3
InChIInChI=1S/C29H28N4O6/c1-28(2,3)39-27(37)33-13-14-12-29(14)17-10-19(31-24(17)22(34)11-23(29)33)25(35)32-8-7-15-16-9-20(26(36)38-4)30-18(16)5-6-21(15)32/h5-6,9-11,14,30-31H,7-8,12-13H2,1-4H3/t14-,29-/m1/s1
InChIKeyVDJNAFWBUKPTKW-IZPCHGGPSA-N
MW528.57 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (PubChem CID 10554165) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
PubChem CID10554165
Molecular FormulaC29H28N4O6
Molecular Weight528.57 g/mol
Exact Mass528.20
IUPAC Nametert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCOC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]4C[C@]124)CC3
InChIInChI=1S/C29H28N4O6/c1-28(2,3)39-27(37)33-13-14-12-29(14)17-10-19(31-24(17)22(34)11-23(29)33)25(35)32-8-7-15-16-9-20(26(36)38-4)30-18(16)5-6-21(15)32/h5-6,9-11,14,30-31H,7-8,12-13H2,1-4H3/t14-,29-/m1/s1
InChIKeyVDJNAFWBUKPTKW-IZPCHGGPSA-N
XLogP4.07
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The IUPAC name of tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (CID 10554165) is tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The canonical SMILES for tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is COC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]4C[C@]124)CC3.
What is the InChIKey of tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The InChIKey is VDJNAFWBUKPTKW-IZPCHGGPSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-28(2,3)39-27(37)33-13-14-12-29(14)17-10-19(31-24(17)22(34)11-23(29)33)25(35)32-8-7-15-16-9-20(26(36)38-4)30-18(16)5-6-21(15)32/h5-6,9-11,14,30-31H,7-8,12-13H2,1-4H3/t14-,29-/m1/s1.
What are the key properties of tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is sourced from PubChem (CID 10554165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).