4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide

C23H22Cl2N2O4 — CID 170328674

IUPAC4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)CO)cc3)CCOCC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C23H22Cl2N2O4/c1-27-18-7-6-17(24)21(25)16(18)12-19(27)22(30)26-23(8-10-31-11-9-23)15-4-2-14(3-5-15)20(29)13-28/h2-7,12,28H,8-11,13H2,1H3,(H,26,30)
InChIKeyQWPSZPZCMYJGFZ-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.10
Rot. Bonds5

About 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide (PubChem CID 170328674) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide
PubChem CID170328674
Molecular FormulaC23H22Cl2N2O4
Molecular Weight461.35 g/mol
Exact Mass460.10
IUPAC Name4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)CO)cc3)CCOCC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C23H22Cl2N2O4/c1-27-18-7-6-17(24)21(25)16(18)12-19(27)22(30)26-23(8-10-31-11-9-23)15-4-2-14(3-5-15)20(29)13-28/h2-7,12,28H,8-11,13H2,1H3,(H,26,30)
InChIKeyQWPSZPZCMYJGFZ-UHFFFAOYSA-N
XLogP4.10
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
4,5-dichloro-1-methyl-N-[3-[4-(2H-tetrazol-5-ylmethyl)phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418037
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
4,5-dichloro-N-(3-ethyloxolan-3-yl)-1-methylindole-2-carboxamide
CID 145367489
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
4,5-dichloro-1-methyl-N-[3-[4-[1-(2H-tetrazol-5-yl)ethyl]phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418194
2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130417915
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
ethyl 4-[3-[(4,5-dichloro-6-hydroxy-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130418335
4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid
CID 158036366
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide (CID 170328674) is 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2(c3ccc(C(=O)CO)cc3)CCOCC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide?
The InChIKey is QWPSZPZCMYJGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-27-18-7-6-17(24)21(25)16(18)12-19(27)22(30)26-23(8-10-31-11-9-23)15-4-2-14(3-5-15)20(29)13-28/h2-7,12,28H,8-11,13H2,1H3,(H,26,30).
What are the key properties of 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide has a molecular weight of 461.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 170328674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).