[4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate

C22H18N3O3S- — CID 174507717

IUPAC[4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(-c3ccc(NCS(=O)[O-])cc3)c[nH]c12
InChIInChI=1S/C22H19N3O3S/c23-22(26)19-11-16(14-4-2-1-3-5-14)10-18-20(12-24-21(18)19)15-6-8-17(9-7-15)25-13-29(27)28/h1-12,24-25H,13H2,(H2,23,26)(H,27,28)/p-1
InChIKeyQOTNNRLDBQUKEA-UHFFFAOYSA-M
MW404.47 g/mol
LogP3.85
Rot. Bonds6

About [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate

[4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate (PubChem CID 174507717) has the molecular formula C22H18N3O3S- and a molecular weight of 404.47 g/mol. Its IUPAC name is [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate.

Molecular Properties

Compound Name[4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate
PubChem CID174507717
Molecular FormulaC22H18N3O3S-
Molecular Weight404.47 g/mol
Exact Mass404.11
IUPAC Name[4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(-c3ccc(NCS(=O)[O-])cc3)c[nH]c12
InChIInChI=1S/C22H19N3O3S/c23-22(26)19-11-16(14-4-2-1-3-5-14)10-18-20(12-24-21(18)19)15-6-8-17(9-7-15)25-13-29(27)28/h1-12,24-25H,13H2,(H2,23,26)(H,27,28)/p-1
InChIKeyQOTNNRLDBQUKEA-UHFFFAOYSA-M
XLogP3.85
TPSA111.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-5-phenyl-1H-indole-7-carboxamide
CID 59828948
(7-carbamoyl-5-phenyl-1H-indol-3-yl)methyl-trimethylazanium iodide
CID 86624137
(3-phenylanilino)methanesulfinate
CID 174442232
5-(4-phenylphenyl)-1H-indole-7-carboxamide
CID 11174416
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
3-[2-(1-ethylsulfinylpiperidin-4-yl)ethyl]-5-phenyl-1H-indole-7-carboxamide
CID 143079387
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 69144420
3-[(4-ethylsulfonylcyclohexylidene)methyl]-5-phenyl-1H-indole-7-carboxamide
CID 11235547
2-(4-anilinophenyl)benzamide
CID 174939572
(4-fluoroanilino)methanesulfinate
CID 174543371
3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68791641
3-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 11258625

Frequently Asked Questions

What is the IUPAC name of [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate?
The IUPAC name of [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate (CID 174507717) is [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate.
What is the SMILES notation for [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate?
The canonical SMILES for [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate is NC(=O)c1cc(-c2ccccc2)cc2c(-c3ccc(NCS(=O)[O-])cc3)c[nH]c12.
What is the InChIKey of [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate?
The InChIKey is QOTNNRLDBQUKEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N3O3S/c23-22(26)19-11-16(14-4-2-1-3-5-14)10-18-20(12-24-21(18)19)15-6-8-17(9-7-15)25-13-29(27)28/h1-12,24-25H,13H2,(H2,23,26)(H,27,28)/p-1.
What are the key properties of [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate?
[4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate has a molecular weight of 404.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-carbamoyl-5-phenyl-1H-indol-3-yl)anilino]methanesulfinate is sourced from PubChem (CID 174507717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).