[(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C33H36ClN5O7 — CID 89361589

IUPAC[(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(OCCNC(=O)OCCN)ccc3o2)CC1
InChIInChI=1S/C33H36ClN5O7/c1-37-10-12-38(13-11-37)33(42)46-28-18-26-30(25-5-3-2-4-24(25)28)22(19-34)20-39(26)31(40)29-17-21-16-23(6-7-27(21)45-29)43-15-9-36-32(41)44-14-8-35/h2-7,16-18,22H,8-15,19-20,35H2,1H3,(H,36,41)/t22-/m1/s1
InChIKeyRCEYTIHOYSVXHX-JOCHJYFZSA-N
MW650.13 g/mol
LogP4.38
Rot. Bonds9

About [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 89361589) has the molecular formula C33H36ClN5O7 and a molecular weight of 650.13 g/mol. Its IUPAC name is [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID89361589
Molecular FormulaC33H36ClN5O7
Molecular Weight650.13 g/mol
Exact Mass649.23
IUPAC Name[(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(OCCNC(=O)OCCN)ccc3o2)CC1
InChIInChI=1S/C33H36ClN5O7/c1-37-10-12-38(13-11-37)33(42)46-28-18-26-30(25-5-3-2-4-24(25)28)22(19-34)20-39(26)31(40)29-17-21-16-23(6-7-27(21)45-29)43-15-9-36-32(41)44-14-8-35/h2-7,16-18,22H,8-15,19-20,35H2,1H3,(H,36,41)/t22-/m1/s1
InChIKeyRCEYTIHOYSVXHX-JOCHJYFZSA-N
XLogP4.38
TPSA139.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.13
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 89361589) is [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(OCCNC(=O)OCCN)ccc3o2)CC1.
What is the InChIKey of [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is RCEYTIHOYSVXHX-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H36ClN5O7/c1-37-10-12-38(13-11-37)33(42)46-28-18-26-30(25-5-3-2-4-24(25)28)22(19-34)20-39(26)31(40)29-17-21-16-23(6-7-27(21)45-29)43-15-9-36-32(41)44-14-8-35/h2-7,16-18,22H,8-15,19-20,35H2,1H3,(H,36,41)/t22-/m1/s1.
What are the key properties of [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
[(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 650.13 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89361589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).