methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate

C44H39N5O4 — CID 138501295

About methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate (PubChem CID 138501295) has the molecular formula C44H39N5O4 and a molecular weight of 701.83 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate
• PubChem CID: 138501295
• Molecular Formula: C44H39N5O4
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.30
• IUPAC Name: methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate
• SMILES: COC(=O)c1cc(C2CC2)ccc1Nc1ccc2[nH]c(CC3CC3c3ccc(Nc4ccc5c(ccn5-c5cccnc5)c4)c(C(=O)OC)c3)cc2c1
• InChI: InChI=1S/C44H39N5O4/c1-52-43(50)37-22-27(26-5-6-26)7-11-40(37)46-32-9-13-39-31(20-32)21-34(48-39)19-30-24-36(30)28-8-12-41(38(23-28)44(51)53-2)47-33-10-14-42-29(18-33)15-17-49(42)35-4-3-16-45-25-35/h3-4,7-18,20-23,25-26,30,36,46-48H,5-6,19,24H2,1-2H3
• InChIKey: DYAQYJUAEPWOGR-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?

The IUPAC name of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate (CID 138501295) is methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate.

What is the SMILES notation for methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?

The canonical SMILES for methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc2[nH]c(CC3CC3c3ccc(Nc4ccc5c(ccn5-c5cccnc5)c4)c(C(=O)OC)c3)cc2c1.

What is the InChIKey of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?

The InChIKey is DYAQYJUAEPWOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N5O4/c1-52-43(50)37-22-27(26-5-6-26)7-11-40(37)46-32-9-13-39-31(20-32)21-34(48-39)19-30-24-36(30)28-8-12-41(38(23-28)44(51)53-2)47-33-10-14-42-29(18-33)15-17-49(42)35-4-3-16-45-25-35/h3-4,7-18,20-23,25-26,30,36,46-48H,5-6,19,24H2,1-2H3.

What are the key properties of methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate?

methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate has a molecular weight of 701.83 g/mol, XLogP of 9.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyclopropyl-2-[[2-[[2-[3-methoxycarbonyl-4-[(1-pyridin-3-ylindol-5-yl)amino]phenyl]cyclopropyl]methyl]-1H-indol-5-yl]amino]benzoate is sourced from PubChem (CID 138501295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).