N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide

C36H27FN2O5S — CID 54695159

IUPACN-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide
SMILESO=c1oc2ccccc2c(O)c1C(c1cccc(F)c1)c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C36H27FN2O5S/c37-25-11-7-10-24(20-25)32(33-35(40)29-13-4-6-15-31(29)44-36(33)41)34-28(27-12-3-5-14-30(27)39-34)18-19-38-45(42,43)26-17-16-22-8-1-2-9-23(22)21-26/h1-17,20-21,32,38-40H,18-19H2
InChIKeyBKGYWYHMAORVJC-UHFFFAOYSA-N
MW618.69 g/mol
LogP6.97
Rot. Bonds8

About N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide

N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide (PubChem CID 54695159) has the molecular formula C36H27FN2O5S and a molecular weight of 618.69 g/mol. Its IUPAC name is N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide
PubChem CID54695159
Molecular FormulaC36H27FN2O5S
Molecular Weight618.69 g/mol
Exact Mass618.16
IUPAC NameN-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide
SMILESO=c1oc2ccccc2c(O)c1C(c1cccc(F)c1)c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C36H27FN2O5S/c37-25-11-7-10-24(20-25)32(33-35(40)29-13-4-6-15-31(29)44-36(33)41)34-28(27-12-3-5-14-30(27)39-34)18-19-38-45(42,43)26-17-16-22-8-1-2-9-23(22)21-26/h1-17,20-21,32,38-40H,18-19H2
InChIKeyBKGYWYHMAORVJC-UHFFFAOYSA-N
XLogP6.97
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 54695239
N-[2-[2-[(4-hydroxy-2-oxochromen-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
CID 54695281
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 54695125
N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide
CID 54695144
N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 54695202
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide
CID 54695104
N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide
CID 54695385
N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide
CID 122225215
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 118855505
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide (CID 54695159) is N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide is O=c1oc2ccccc2c(O)c1C(c1cccc(F)c1)c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide?
The InChIKey is BKGYWYHMAORVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN2O5S/c37-25-11-7-10-24(20-25)32(33-35(40)29-13-4-6-15-31(29)44-36(33)41)34-28(27-12-3-5-14-30(27)39-34)18-19-38-45(42,43)26-17-16-22-8-1-2-9-23(22)21-26/h1-17,20-21,32,38-40H,18-19H2.
What are the key properties of N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide?
N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide has a molecular weight of 618.69 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 54695159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).