N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide

C28H24N2O5 — CID 142053405

IUPACN-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(CCc1c[nH]c2ccccc12)C(O)Cc1ccc(O)cc1
InChIInChI=1S/C28H24N2O5/c31-21-11-9-18(10-12-21)15-26(32)30(14-13-20-17-29-24-7-3-2-6-22(20)24)27(33)23-16-19-5-1-4-8-25(19)35-28(23)34/h1-12,16-17,26,29,31-32H,13-15H2
InChIKeyFLYKKNUSPVWJNK-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.23
Rot. Bonds7

About N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide

N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 142053405) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID142053405
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC NameN-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(CCc1c[nH]c2ccccc12)C(O)Cc1ccc(O)cc1
InChIInChI=1S/C28H24N2O5/c31-21-11-9-18(10-12-21)15-26(32)30(14-13-20-17-29-24-7-3-2-6-22(20)24)27(33)23-16-19-5-1-4-8-25(19)35-28(23)34/h1-12,16-17,26,29,31-32H,13-15H2
InChIKeyFLYKKNUSPVWJNK-UHFFFAOYSA-N
XLogP4.23
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid
CID 70180214
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 25470256
N-[2-(1H-indol-3-yl)ethyl]-2-oxo-7-propoxychromene-3-carboxamide
CID 134138941
N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
CID 35127246
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
CID 35127238
N-[(4-hydroxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-N'-methylmethanimidamide
CID 135248329
(2S)-2-(4-fluorophenyl)-2-[2-(1H-indol-3-yl)ethyl-(naphthalene-2-carbonyl)amino]acetic acid
CID 101346045
N-[(4-fluorophenyl)methyl]-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1433068
N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 7097288
N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]naphthalene-1-carboxamide
CID 1057302
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide (CID 142053405) is N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(CCc1c[nH]c2ccccc12)C(O)Cc1ccc(O)cc1.
What is the InChIKey of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is FLYKKNUSPVWJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-21-11-9-18(10-12-21)15-26(32)30(14-13-20-17-29-24-7-3-2-6-22(20)24)27(33)23-16-19-5-1-4-8-25(19)35-28(23)34/h1-12,16-17,26,29,31-32H,13-15H2.
What are the key properties of N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 142053405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).