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

C32H38BrN3O7 — CID 18984752

IUPACmethyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCOC(=O)CCCc1cc(CNC(=O)OC(C)(C)C)ccc1NC(=O)CC1CCc2cc(Br)cc3[nH]c(C(=O)OC)c1c23
InChIInChI=1S/C32H38BrN3O7/c1-32(2,3)43-31(40)34-17-18-9-12-23(19(13-18)7-6-8-26(38)41-4)35-25(37)15-21-11-10-20-14-22(33)16-24-27(20)28(21)29(36-24)30(39)42-5/h9,12-14,16,21,36H,6-8,10-11,15,17H2,1-5H3,(H,34,40)(H,35,37)
InChIKeyGUDYBXLALKKDIL-UHFFFAOYSA-N
MW656.57 g/mol
LogP6.30
Rot. Bonds10

About methyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-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-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (PubChem CID 18984752) has the molecular formula C32H38BrN3O7 and a molecular weight of 656.57 g/mol. Its IUPAC name is methyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-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-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
PubChem CID18984752
Molecular FormulaC32H38BrN3O7
Molecular Weight656.57 g/mol
Exact Mass655.19
IUPAC Namemethyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCOC(=O)CCCc1cc(CNC(=O)OC(C)(C)C)ccc1NC(=O)CC1CCc2cc(Br)cc3[nH]c(C(=O)OC)c1c23
InChIInChI=1S/C32H38BrN3O7/c1-32(2,3)43-31(40)34-17-18-9-12-23(19(13-18)7-6-8-26(38)41-4)35-25(37)15-21-11-10-20-14-22(33)16-24-27(20)28(21)29(36-24)30(39)42-5/h9,12-14,16,21,36H,6-8,10-11,15,17H2,1-5H3,(H,34,40)(H,35,37)
InChIKeyGUDYBXLALKKDIL-UHFFFAOYSA-N
XLogP6.30
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.57
LogP ≤ 56.30
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-(4-methoxy-4-oxobutyl)-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-(4-methoxy-4-oxobutyl)-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-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (CID 18984752) is methyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-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-(4-methoxy-4-oxobutyl)-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-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is COC(=O)CCCc1cc(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-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The InChIKey is GUDYBXLALKKDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN3O7/c1-32(2,3)43-31(40)34-17-18-9-12-23(19(13-18)7-6-8-26(38)41-4)35-25(37)15-21-11-10-20-14-22(33)16-24-27(20)28(21)29(36-24)30(39)42-5/h9,12-14,16,21,36H,6-8,10-11,15,17H2,1-5H3,(H,34,40)(H,35,37).
What are the key properties of methyl 7-bromo-3-[2-[2-(4-methoxy-4-oxobutyl)-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-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate has a molecular weight of 656.57 g/mol, XLogP of 6.30, 10 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-(4-methoxy-4-oxobutyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is sourced from PubChem (CID 18984752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).