5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde

C38H35Cl2N3O7S — CID 135361567

IUPAC5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde
SMILESCS(=O)(=O)c1cncc(COc2nc(OC3CCc4c(-c5cccc(-c6ccc(OCCNCCO)cc6)c5Cl)cccc43)c(Cl)cc2C=O)c1
InChIInChI=1S/C38H35Cl2N3O7S/c1-51(46,47)28-18-24(20-42-21-28)23-49-37-26(22-45)19-34(39)38(43-37)50-35-13-12-31-30(5-3-6-32(31)35)33-7-2-4-29(36(33)40)25-8-10-27(11-9-25)48-17-15-41-14-16-44/h2-11,18-22,35,41,44H,12-17,23H2,1H3
InChIKeyRUGDDSVIKWYMNP-UHFFFAOYSA-N
MW748.68 g/mol
LogP6.94
Rot. Bonds15

About 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde

5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde (PubChem CID 135361567) has the molecular formula C38H35Cl2N3O7S and a molecular weight of 748.68 g/mol. Its IUPAC name is 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde
PubChem CID135361567
Molecular FormulaC38H35Cl2N3O7S
Molecular Weight748.68 g/mol
Exact Mass747.16
IUPAC Name5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde
SMILESCS(=O)(=O)c1cncc(COc2nc(OC3CCc4c(-c5cccc(-c6ccc(OCCNCCO)cc6)c5Cl)cccc43)c(Cl)cc2C=O)c1
InChIInChI=1S/C38H35Cl2N3O7S/c1-51(46,47)28-18-24(20-42-21-28)23-49-37-26(22-45)19-34(39)38(43-37)50-35-13-12-31-30(5-3-6-32(31)35)33-7-2-4-29(36(33)40)25-8-10-27(11-9-25)48-17-15-41-14-16-44/h2-11,18-22,35,41,44H,12-17,23H2,1H3
InChIKeyRUGDDSVIKWYMNP-UHFFFAOYSA-N
XLogP6.94
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.68
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
The IUPAC name of 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde (CID 135361567) is 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
The canonical SMILES for 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde is CS(=O)(=O)c1cncc(COc2nc(OC3CCc4c(-c5cccc(-c6ccc(OCCNCCO)cc6)c5Cl)cccc43)c(Cl)cc2C=O)c1.
What is the InChIKey of 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
The InChIKey is RUGDDSVIKWYMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35Cl2N3O7S/c1-51(46,47)28-18-24(20-42-21-28)23-49-37-26(22-45)19-34(39)38(43-37)50-35-13-12-31-30(5-3-6-32(31)35)33-7-2-4-29(36(33)40)25-8-10-27(11-9-25)48-17-15-41-14-16-44/h2-11,18-22,35,41,44H,12-17,23H2,1H3.
What are the key properties of 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde has a molecular weight of 748.68 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde is sourced from PubChem (CID 135361567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).