methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate

C25H29N5O4 — CID 135466566

IUPACmethyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cc4cc(CNCCNC(=O)OC(C)(C)C)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-24(32)27-10-9-26-14-15-5-8-19-17(11-15)13-21(28-19)22-18-7-6-16(23(31)33-4)12-20(18)29-30-22/h5-8,11-13,26,28H,9-10,14H2,1-4H3,(H,27,32)(H,29,30)
InChIKeyXSZAVQBXKGQTPR-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.11
Rot. Bonds7

About methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate

methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate (PubChem CID 135466566) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate
PubChem CID135466566
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Namemethyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cc4cc(CNCCNC(=O)OC(C)(C)C)ccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-24(32)27-10-9-26-14-15-5-8-19-17(11-15)13-21(28-19)22-18-7-6-16(23(31)33-4)12-20(18)29-30-22/h5-8,11-13,26,28H,9-10,14H2,1-4H3,(H,27,32)(H,29,30)
InChIKeyXSZAVQBXKGQTPR-UHFFFAOYSA-N
XLogP4.11
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate with MolForge

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Related Compounds

3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide
CID 136612612
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
2-(6-chloro-1H-indazol-3-yl)-N-methyl-1H-indole-5-carboxamide
CID 135754590
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-1H-indazole-6-carboxylate
CID 145304468
methyl 3-[N-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91134920
tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate?
The IUPAC name of methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate (CID 135466566) is methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate.
What is the SMILES notation for methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate?
The canonical SMILES for methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate is COC(=O)c1ccc2c(-c3cc4cc(CNCCNC(=O)OC(C)(C)C)ccc4[nH]3)n[nH]c2c1.
What is the InChIKey of methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate?
The InChIKey is XSZAVQBXKGQTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-25(2,3)34-24(32)27-10-9-26-14-15-5-8-19-17(11-15)13-21(28-19)22-18-7-6-16(23(31)33-4)12-20(18)29-30-22/h5-8,11-13,26,28H,9-10,14H2,1-4H3,(H,27,32)(H,29,30).
What are the key properties of methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate?
methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylate is sourced from PubChem (CID 135466566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).