N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide

C₅₇H₅₁N₉O₆ — CID 123172551

About N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide

N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 123172551) has the molecular formula C₅₇H₅₁N₉O₆ and a molecular weight of 958.09 g/mol. Its IUPAC name is N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
• PubChem CID: 123172551
• Molecular Formula: C₅₇H₅₁N₉O₆
• Molecular Weight: 958.09 g/mol
• Exact Mass: 957.40
• IUPAC Name: N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
• SMILES: COc1cccc(CN(CCOc2ccc(-c3c(C(=O)N(Cc4ccccn4)C4CC4)[nH]c4cc(-c5cn[nH]c5)ccc34)cc2OC)C(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2-c2cccc(OC)c2)c1
• InChI: InChI=1S/C57H51N9O6/c1-69-44-11-6-8-35(24-44)33-65(56(67)54-52(38-9-7-12-45(25-38)70-2)46-18-13-36(26-48(46)63-54)40-29-59-60-30-40)22-23-72-50-20-15-39(28-51(50)71-3)53-47-19-14-37(41-31-61-62-32-41)27-49(47)64-55(53)57(68)66(43-16-17-43)34-42-10-4-5-21-58-42/h4-15,18-21,24-32,43,63-64H,16-17,22-23,33-34H2,1-3H3,(H,59,60)(H,61,62)
• InChIKey: OAPPSKRUMWXSNC-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 179.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.09
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide (CID 123172551) is N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is COc1cccc(CN(CCOc2ccc(-c3c(C(=O)N(Cc4ccccn4)C4CC4)[nH]c4cc(-c5cn[nH]c5)ccc34)cc2OC)C(=O)c2[nH]c3cc(-c4cn[nH]c4)ccc3c2-c2cccc(OC)c2)c1.

What is the InChIKey of N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?

The InChIKey is OAPPSKRUMWXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N9O6/c1-69-44-11-6-8-35(24-44)33-65(56(67)54-52(38-9-7-12-45(25-38)70-2)46-18-13-36(26-48(46)63-54)40-29-59-60-30-40)22-23-72-50-20-15-39(28-51(50)71-3)53-47-19-14-37(41-31-61-62-32-41)27-49(47)64-55(53)57(68)66(43-16-17-43)34-42-10-4-5-21-58-42/h4-15,18-21,24-32,43,63-64H,16-17,22-23,33-34H2,1-3H3,(H,59,60)(H,61,62).

What are the key properties of N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide?

N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 958.09 g/mol, XLogP of 10.71, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]-6-(1H-pyrazol-4-yl)-1H-indol-3-yl]-2-methoxyphenoxy]ethyl]-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 123172551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123172551 — identifiers, structure, computed properties (public domain)

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