methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate

C29H32BrN3O7 — CID 18984755

IUPACmethyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1NC(=O)CC1CCc2cc(Br)cc3[nH]c(C(=O)OC)c1c23
InChIInChI=1S/C29H32BrN3O7/c1-29(2,3)40-28(37)31-14-15-6-9-20(19(10-15)26(35)38-4)32-22(34)12-17-8-7-16-11-18(30)13-21-23(16)24(17)25(33-21)27(36)39-5/h6,9-11,13,17,33H,7-8,12,14H2,1-5H3,(H,31,37)(H,32,34)
InChIKeyZEDLUHDZZKIVPS-UHFFFAOYSA-N
MW614.49 g/mol
LogP5.59
Rot. Bonds7

About methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate

methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (PubChem CID 18984755) has the molecular formula C29H32BrN3O7 and a molecular weight of 614.49 g/mol. Its IUPAC name is methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
PubChem CID18984755
Molecular FormulaC29H32BrN3O7
Molecular Weight614.49 g/mol
Exact Mass613.14
IUPAC Namemethyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1NC(=O)CC1CCc2cc(Br)cc3[nH]c(C(=O)OC)c1c23
InChIInChI=1S/C29H32BrN3O7/c1-29(2,3)40-28(37)31-14-15-6-9-20(19(10-15)26(35)38-4)32-22(34)12-17-8-7-16-11-18(30)13-21-23(16)24(17)25(33-21)27(36)39-5/h6,9-11,13,17,33H,7-8,12,14H2,1-5H3,(H,31,37)(H,32,34)
InChIKeyZEDLUHDZZKIVPS-UHFFFAOYSA-N
XLogP5.59
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.49
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The IUPAC name of methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (CID 18984755) is methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The canonical SMILES for methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is COC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1NC(=O)CC1CCc2cc(Br)cc3[nH]c(C(=O)OC)c1c23.
What is the InChIKey of methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The InChIKey is ZEDLUHDZZKIVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O7/c1-29(2,3)40-28(37)31-14-15-6-9-20(19(10-15)26(35)38-4)32-22(34)12-17-8-7-16-11-18(30)13-21-23(16)24(17)25(33-21)27(36)39-5/h6,9-11,13,17,33H,7-8,12,14H2,1-5H3,(H,31,37)(H,32,34).
What are the key properties of methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate has a molecular weight of 614.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-3-[2-[2-methoxycarbonyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is sourced from PubChem (CID 18984755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).