5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C41H48ClN5O5 — CID 162350063

IUPAC5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIInChI=1S/C41H48ClN5O5/c1-28-31(5-2-6-35(28)36-7-3-8-39-37(36)11-16-47(39)13-4-12-46-14-9-34(50)10-15-46)27-52-41-19-40(51-26-30-17-29(20-43)21-44-22-30)32(18-38(41)42)23-45-33(24-48)25-49/h2-3,5-8,17-19,21-22,33-34,45,48-50H,4,9-16,23-27H2,1H3
InChIKeyUTGNFRSBPHUEQH-UHFFFAOYSA-N
MW726.32 g/mol
LogP5.39
Rot. Bonds16

About 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 162350063) has the molecular formula C41H48ClN5O5 and a molecular weight of 726.32 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID162350063
Molecular FormulaC41H48ClN5O5
Molecular Weight726.32 g/mol
Exact Mass725.33
IUPAC Name5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIInChI=1S/C41H48ClN5O5/c1-28-31(5-2-6-35(28)36-7-3-8-39-37(36)11-16-47(39)13-4-12-46-14-9-34(50)10-15-46)27-52-41-19-40(51-26-30-17-29(20-43)21-44-22-30)32(18-38(41)42)23-45-33(24-48)25-49/h2-3,5-8,17-19,21-22,33-34,45,48-50H,4,9-16,23-27H2,1H3
InChIKeyUTGNFRSBPHUEQH-UHFFFAOYSA-N
XLogP5.39
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.32
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 162350063) is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1.
What is the InChIKey of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is UTGNFRSBPHUEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN5O5/c1-28-31(5-2-6-35(28)36-7-3-8-39-37(36)11-16-47(39)13-4-12-46-14-9-34(50)10-15-46)27-52-41-19-40(51-26-30-17-29(20-43)21-44-22-30)32(18-38(41)42)23-45-33(24-48)25-49/h2-3,5-8,17-19,21-22,33-34,45,48-50H,4,9-16,23-27H2,1H3.
What are the key properties of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 726.32 g/mol, XLogP of 5.39, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162350063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).