1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one

C35H42N2O5 — CID 162919725

IUPAC1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
SMILESCNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2cc(CO)c3[nH]ccc3c2)c1
InChIInChI=1S/C35H42N2O5/c1-36-17-7-5-3-2-4-6-8-30(39)12-9-25-10-14-33(41)34(20-25)42-19-16-26-11-13-31(40)23-32(26)28-21-27-15-18-37-35(27)29(22-28)24-38/h6,8,10-11,13-15,18,20-23,36-38,40-41H,2-5,7,9,12,16-17,19,24H2,1H3
InChIKeyNWTXRAIXCRQDEI-UHFFFAOYSA-N
MW570.73 g/mol
LogP6.59
Rot. Bonds17

About 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one

1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one (PubChem CID 162919725) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one.

Molecular Properties

Compound Name1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
PubChem CID162919725
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC Name1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
SMILESCNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2cc(CO)c3[nH]ccc3c2)c1
InChIInChI=1S/C35H42N2O5/c1-36-17-7-5-3-2-4-6-8-30(39)12-9-25-10-14-33(41)34(20-25)42-19-16-26-11-13-31(40)23-32(26)28-21-27-15-18-37-35(27)29(22-28)24-38/h6,8,10-11,13-15,18,20-23,36-38,40-41H,2-5,7,9,12,16-17,19,24H2,1H3
InChIKeyNWTXRAIXCRQDEI-UHFFFAOYSA-N
XLogP6.59
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
The IUPAC name of 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one (CID 162919725) is 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one.
What is the SMILES notation for 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
The canonical SMILES for 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one is CNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2cc(CO)c3[nH]ccc3c2)c1.
What is the InChIKey of 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
The InChIKey is NWTXRAIXCRQDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-36-17-7-5-3-2-4-6-8-30(39)12-9-25-10-14-33(41)34(20-25)42-19-16-26-11-13-31(40)23-32(26)28-21-27-15-18-37-35(27)29(22-28)24-38/h6,8,10-11,13-15,18,20-23,36-38,40-41H,2-5,7,9,12,16-17,19,24H2,1H3.
What are the key properties of 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one has a molecular weight of 570.73 g/mol, XLogP of 6.59, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one is sourced from PubChem (CID 162919725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).