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

C31H36BrN3O7 — CID 18984719

IUPACmethyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCOC(=O)CCc1cc(CNC(=O)OC(C)(C)C)ccc1NC(=O)CC1CCc2cc(Br)cc3[nH]c(C(=O)OC)c1c23
InChIInChI=1S/C31H36BrN3O7/c1-31(2,3)42-30(39)33-16-17-6-10-22(18(12-17)9-11-25(37)40-4)34-24(36)14-20-8-7-19-13-21(32)15-23-26(19)27(20)28(35-23)29(38)41-5/h6,10,12-13,15,20,35H,7-9,11,14,16H2,1-5H3,(H,33,39)(H,34,36)
InChIKeySHAGOHUBOSJYOK-UHFFFAOYSA-N
MW642.55 g/mol
LogP5.91
Rot. Bonds9

About methyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (PubChem CID 18984719) has the molecular formula C31H36BrN3O7 and a molecular weight of 642.55 g/mol. Its IUPAC name is methyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
PubChem CID18984719
Molecular FormulaC31H36BrN3O7
Molecular Weight642.55 g/mol
Exact Mass641.17
IUPAC Namemethyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
SMILESCOC(=O)CCc1cc(CNC(=O)OC(C)(C)C)ccc1NC(=O)CC1CCc2cc(Br)cc3[nH]c(C(=O)OC)c1c23
InChIInChI=1S/C31H36BrN3O7/c1-31(2,3)42-30(39)33-16-17-6-10-22(18(12-17)9-11-25(37)40-4)34-24(36)14-20-8-7-19-13-21(32)15-23-26(19)27(20)28(35-23)29(38)41-5/h6,10,12-13,15,20,35H,7-9,11,14,16H2,1-5H3,(H,33,39)(H,34,36)
InChIKeySHAGOHUBOSJYOK-UHFFFAOYSA-N
XLogP5.91
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.55
LogP ≤ 55.91
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-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate (CID 18984719) is methyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is COC(=O)CCc1cc(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-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate?
The InChIKey is SHAGOHUBOSJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O7/c1-31(2,3)42-30(39)33-16-17-6-10-22(18(12-17)9-11-25(37)40-4)34-24(36)14-20-8-7-19-13-21(32)15-23-26(19)27(20)28(35-23)29(38)41-5/h6,10,12-13,15,20,35H,7-9,11,14,16H2,1-5H3,(H,33,39)(H,34,36).
What are the key properties of methyl 7-bromo-3-[2-[2-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate has a molecular weight of 642.55 g/mol, XLogP of 5.91, 9 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-(3-methoxy-3-oxopropyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-oxoethyl]-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate is sourced from PubChem (CID 18984719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).