N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide

C31H27N5O3S — CID 123654239

IUPACN-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCC=CC(=O)NCc1ccccc1-c1cc2c(-c3cccc(NC(=O)c4nccs4)c3C)ccc(C(N)=O)c2[nH]1
InChIInChI=1S/C31H27N5O3S/c1-3-7-27(37)34-17-19-8-4-5-9-21(19)26-16-24-22(12-13-23(29(32)38)28(24)35-26)20-10-6-11-25(18(20)2)36-30(39)31-33-14-15-40-31/h3-16,35H,17H2,1-2H3,(H2,32,38)(H,34,37)(H,36,39)
InChIKeyDTIYKRUUXOQEPS-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.81
Rot. Bonds8

About N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide

N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide (PubChem CID 123654239) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
PubChem CID123654239
Molecular FormulaC31H27N5O3S
Molecular Weight549.66 g/mol
Exact Mass549.18
IUPAC NameN-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
SMILESCC=CC(=O)NCc1ccccc1-c1cc2c(-c3cccc(NC(=O)c4nccs4)c3C)ccc(C(N)=O)c2[nH]1
InChIInChI=1S/C31H27N5O3S/c1-3-7-27(37)34-17-19-8-4-5-9-21(19)26-16-24-22(12-13-23(29(32)38)28(24)35-26)20-10-6-11-25(18(20)2)36-30(39)31-33-14-15-40-31/h3-16,35H,17H2,1-2H3,(H2,32,38)(H,34,37)(H,36,39)
InChIKeyDTIYKRUUXOQEPS-UHFFFAOYSA-N
XLogP5.81
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[7-carbamoyl-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
CID 138641063
4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158617233
N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide
CID 160893111
4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
CID 157120953
N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-methylphenyl]-N-(oxetan-3-yl)-1,3-thiazole-2-carboxamide
CID 86763130
4-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxamide
CID 86762827
N-(2-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 110467924
4-[2-(aminomethyl)phenyl]-2-(3-methoxyphenyl)-1H-indole-7-carboxamide
CID 174783705
N-(2,5-dimethylphenyl)-1,3-thiazole-2-carboxamide
CID 110695993
2-methyl-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 63656612
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 123868798
4-[2-(aminomethyl)phenyl]-2-pyridin-4-yl-1H-indole-7-carboxamide;1H-azet-2-one
CID 174783807

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide (CID 123654239) is N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide is CC=CC(=O)NCc1ccccc1-c1cc2c(-c3cccc(NC(=O)c4nccs4)c3C)ccc(C(N)=O)c2[nH]1.
What is the InChIKey of N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is DTIYKRUUXOQEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S/c1-3-7-27(37)34-17-19-8-4-5-9-21(19)26-16-24-22(12-13-23(29(32)38)28(24)35-26)20-10-6-11-25(18(20)2)36-30(39)31-33-14-15-40-31/h3-16,35H,17H2,1-2H3,(H2,32,38)(H,34,37)(H,36,39).
What are the key properties of N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide?
N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[(but-2-enoylamino)methyl]phenyl]-7-carbamoyl-1H-indol-4-yl]-2-methylphenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 123654239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).