tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate

C34H39ClN6O5 — CID 87615827

About tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate

tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate (PubChem CID 87615827) has the molecular formula C34H39ClN6O5 and a molecular weight of 647.18 g/mol. Its IUPAC name is tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate
• PubChem CID: 87615827
• Molecular Formula: C34H39ClN6O5
• Molecular Weight: 647.18 g/mol
• Exact Mass: 646.27
• IUPAC Name: tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate
• SMILES: Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)c(N)nc3Cl)cc12
• InChI: InChI=1S/C34H39ClN6O5/c1-19-24-15-20(12-13-27(24)41(40-19)32(43)46-34(5,6)7)25-16-28(30(36)39-29(25)35)44-18-22(38-31(42)45-33(2,3)4)14-21-17-37-26-11-9-8-10-23(21)26/h8-13,15-17,22,37H,14,18H2,1-7H3,(H2,36,39)(H,38,42)/t22-/m0/s1
• InChIKey: KJBXBJNKUGBFNY-QFIPXVFZSA-N
• XLogP: 7.42
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.18
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate (CID 87615827) is tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)c(N)nc3Cl)cc12.

What is the InChIKey of tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate?

The InChIKey is KJBXBJNKUGBFNY-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H39ClN6O5/c1-19-24-15-20(12-13-27(24)41(40-19)32(43)46-34(5,6)7)25-16-28(30(36)39-29(25)35)44-18-22(38-31(42)45-33(2,3)4)14-21-17-37-26-11-9-8-10-23(21)26/h8-13,15-17,22,37H,14,18H2,1-7H3,(H2,36,39)(H,38,42)/t22-/m0/s1.

What are the key properties of tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate?

tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate has a molecular weight of 647.18 g/mol, XLogP of 7.42, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-amino-2-chloro-5-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 87615827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).