[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide

C41H48N4O5-2 — CID 162793618

IUPAC[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
SMILESCNCc1cc(CCC(=O)CC(=O)C2C(C[N-]c3ccc[nH]3)=Cc3[n-]ccc3C2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1O
InChIInChI=1S/C41H48N4O5/c1-42-25-30-20-28(22-38(41(30)49)50-33-11-3-4-12-33)15-16-32(47)24-37(48)40-29(26-45-39-14-7-18-44-39)23-36-34(17-19-43-36)35(40)13-5-2-8-27-9-6-10-31(46)21-27/h6-7,9-10,14,17-23,33,35,40,42,44,46,49H,2-5,8,11-13,15-16,24-26H2,1H3/q-2
InChIKeyNFBVDFIPPRHECQ-UHFFFAOYSA-N
MW676.86 g/mol
LogP7.80
Rot. Bonds18

About [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide

[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide (PubChem CID 162793618) has the molecular formula C41H48N4O5-2 and a molecular weight of 676.86 g/mol. Its IUPAC name is [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
PubChem CID162793618
Molecular FormulaC41H48N4O5-2
Molecular Weight676.86 g/mol
Exact Mass676.36
IUPAC Name[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
SMILESCNCc1cc(CCC(=O)CC(=O)C2C(C[N-]c3ccc[nH]3)=Cc3[n-]ccc3C2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1O
InChIInChI=1S/C41H48N4O5/c1-42-25-30-20-28(22-38(41(30)49)50-33-11-3-4-12-33)15-16-32(47)24-37(48)40-29(26-45-39-14-7-18-44-39)23-36-34(17-19-43-36)35(40)13-5-2-8-27-9-6-10-31(46)21-27/h6-7,9-10,14,17-23,33,35,40,42,44,46,49H,2-5,8,11-13,15-16,24-26H2,1H3/q-2
InChIKeyNFBVDFIPPRHECQ-UHFFFAOYSA-N
XLogP7.80
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
CID 162798861
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
5-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]-1-[(4S,5R)-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162794820
(23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162799764
(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
CID 162992159
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[(4R,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-6-[(1H-pyrrol-2-ylamino)methyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162797712
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 163030884
1-(3-cyclopentyloxy-4-hydroxyphenyl)-11-[3-hydroxy-2-(6-hydroxynaphthalen-2-yl)phenyl]undecane-3,5-dione
CID 162826258
[(1R,3R,4R)-4-butyl-1-[2-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]ethyl]-3-hydroxycyclohexyl] acetate
CID 163084995
32-cyclopentyloxy-2,33-dihydroxy-23-[2-hydroxy-4-(3-hydroxyphenyl)butyl]-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162791963
5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162821928

Frequently Asked Questions

What is the IUPAC name of [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide (CID 162793618) is [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide is CNCc1cc(CCC(=O)CC(=O)C2C(C[N-]c3ccc[nH]3)=Cc3[n-]ccc3C2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1O.
What is the InChIKey of [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
The InChIKey is NFBVDFIPPRHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O5/c1-42-25-30-20-28(22-38(41(30)49)50-33-11-3-4-12-33)15-16-32(47)24-37(48)40-29(26-45-39-14-7-18-44-39)23-36-34(17-19-43-36)35(40)13-5-2-8-27-9-6-10-31(46)21-27/h6-7,9-10,14,17-23,33,35,40,42,44,46,49H,2-5,8,11-13,15-16,24-26H2,1H3/q-2.
What are the key properties of [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?
[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide has a molecular weight of 676.86 g/mol, XLogP of 7.80, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162793618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).