2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide

C26H28Cl2N2O3 — CID 123290819

IUPAC2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide
SMILESO=C(CCl)NCC1CC(O)CC(n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O1
InChIInChI=1S/C26H28Cl2N2O3/c27-13-24(32)29-14-21-11-20(31)12-25(33-21)30-15-19(26-22(28)2-1-3-23(26)30)10-16-4-6-17(7-5-16)18-8-9-18/h1-7,15,18,20-21,25,31H,8-14H2,(H,29,32)
InChIKeySHNRCSFFNCXQRZ-UHFFFAOYSA-N
MW487.43 g/mol
LogP5.16
Rot. Bonds7

About 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide

2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide (PubChem CID 123290819) has the molecular formula C26H28Cl2N2O3 and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide
PubChem CID123290819
Molecular FormulaC26H28Cl2N2O3
Molecular Weight487.43 g/mol
Exact Mass486.15
IUPAC Name2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide
SMILESO=C(CCl)NCC1CC(O)CC(n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O1
InChIInChI=1S/C26H28Cl2N2O3/c27-13-24(32)29-14-21-11-20(31)12-25(33-21)30-15-19(26-22(28)2-1-3-23(26)30)10-16-4-6-17(7-5-16)18-8-9-18/h1-7,15,18,20-21,25,31H,8-14H2,(H,29,32)
InChIKeySHNRCSFFNCXQRZ-UHFFFAOYSA-N
XLogP5.16
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide (CID 123290819) is 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide is O=C(CCl)NCC1CC(O)CC(n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O1.
What is the InChIKey of 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide?
The InChIKey is SHNRCSFFNCXQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3/c27-13-24(32)29-14-21-11-20(31)12-25(33-21)30-15-19(26-22(28)2-1-3-23(26)30)10-16-4-6-17(7-5-16)18-8-9-18/h1-7,15,18,20-21,25,31H,8-14H2,(H,29,32).
What are the key properties of 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide?
2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide has a molecular weight of 487.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]acetamide is sourced from PubChem (CID 123290819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).