N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide

C42H49ClN6O4 — CID 162350014

IUPACN-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C42H49ClN6O4/c1-29-33(6-3-7-36(29)37-8-4-9-40-38(37)12-19-49(40)16-5-15-48-17-10-35(51)11-18-48)28-53-42-22-41(52-27-32-20-31(23-44)24-46-25-32)34(21-39(42)43)26-45-13-14-47-30(2)50/h3-4,6-9,20-22,24-25,35,45,51H,5,10-19,26-28H2,1-2H3,(H,47,50)
InChIKeyPKWDNCUAQKMUSZ-UHFFFAOYSA-N
MW737.34 g/mol
LogP6.18
Rot. Bonds16

About N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 162350014) has the molecular formula C42H49ClN6O4 and a molecular weight of 737.34 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
PubChem CID162350014
Molecular FormulaC42H49ClN6O4
Molecular Weight737.34 g/mol
Exact Mass736.35
IUPAC NameN-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C42H49ClN6O4/c1-29-33(6-3-7-36(29)37-8-4-9-40-38(37)12-19-49(40)16-5-15-48-17-10-35(51)11-18-48)28-53-42-22-41(52-27-32-20-31(23-44)24-46-25-32)34(21-39(42)43)26-45-13-14-47-30(2)50/h3-4,6-9,20-22,24-25,35,45,51H,5,10-19,26-28H2,1-2H3,(H,47,50)
InChIKeyPKWDNCUAQKMUSZ-UHFFFAOYSA-N
XLogP6.18
TPSA122.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.34
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide (CID 162350014) is N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1.
What is the InChIKey of N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?
The InChIKey is PKWDNCUAQKMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClN6O4/c1-29-33(6-3-7-36(29)37-8-4-9-40-38(37)12-19-49(40)16-5-15-48-17-10-35(51)11-18-48)28-53-42-22-41(52-27-32-20-31(23-44)24-46-25-32)34(21-39(42)43)26-45-13-14-47-30(2)50/h3-4,6-9,20-22,24-25,35,45,51H,5,10-19,26-28H2,1-2H3,(H,47,50).
What are the key properties of N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?
N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 737.34 g/mol, XLogP of 6.18, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 162350014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).