5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile

C95H79Cl2N11O12 — CID 157330567

About 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 157330567) has the molecular formula C95H79Cl2N11O12 and a molecular weight of 1637.65 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 157330567
• Molecular Formula: C95H79Cl2N11O12
• Molecular Weight: 1637.65 g/mol
• Exact Mass: 1635.53
• IUPAC Name: 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(C=O)c(OCc2cncc(C#N)c2)c1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCCCO)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(CNCCO)c(OCc2cncc(C#N)c2)c1
• InChI: InChI=1S/C50H47ClN6O6.C45H32ClN5O6/c1-33-41(32-63-49-22-48(38(20-45(49)51)6-2-3-16-58)62-31-37-19-35(24-53)26-56-28-37)7-4-8-42(33)43-9-5-10-46-44(43)13-15-57(46)50(60)39-11-12-40(29-54-14-17-59)47(21-39)61-30-36-18-34(23-52)25-55-27-36;1-28-35(27-57-44-16-43(36(24-53)14-40(44)46)56-26-32-13-30(18-48)20-50-22-32)4-2-5-37(28)38-6-3-7-41-39(38)10-11-51(41)45(54)33-8-9-34(23-52)42(15-33)55-25-31-12-29(17-47)19-49-21-31/h4-5,7-12,18-22,25-28,54,58-59H,2-3,6,13-17,29-32H2,1H3;2-9,12-16,19-24H,10-11,25-27H2,1H3
• InChIKey: BFFUNNIGKAOTDE-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 329.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.65
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 157330567) is 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(C=O)c(OCc2cncc(C#N)c2)c1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCCCO)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(CNCCO)c(OCc2cncc(C#N)c2)c1.

What is the InChIKey of 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is BFFUNNIGKAOTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47ClN6O6.C45H32ClN5O6/c1-33-41(32-63-49-22-48(38(20-45(49)51)6-2-3-16-58)62-31-37-19-35(24-53)26-56-28-37)7-4-8-42(33)43-9-5-10-46-44(43)13-15-57(46)50(60)39-11-12-40(29-54-14-17-59)47(21-39)61-30-36-18-34(23-52)25-55-27-36;1-28-35(27-57-44-16-43(36(24-53)14-40(44)46)56-26-32-13-30(18-48)20-50-22-32)4-2-5-37(28)38-6-3-7-41-39(38)10-11-51(41)45(54)33-8-9-34(23-52)42(15-33)55-25-31-12-29(17-47)19-49-21-31/h4-5,7-12,18-22,25-28,54,58-59H,2-3,6,13-17,29-32H2,1H3;2-9,12-16,19-24H,10-11,25-27H2,1H3.

What are the key properties of 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 1637.65 g/mol, XLogP of 16.60, 32 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-formylbenzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[3-[1-[3-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]benzoyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]-2-(4-hydroxybutyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 157330567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).