1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H28ClN5O5S — CID 58132349

IUPAC1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCC(C)(C)NC(=O)Nc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C27H28ClN5O5S/c1-27(2,3)31-26(36)30-18-8-5-7-16(13-18)15-33-21-11-10-17(28)14-20(21)22(19-9-6-12-29-24(19)34)23(33)25(35)32-39(4,37)38/h5-14H,15H2,1-4H3,(H,29,34)(H,32,35)(H2,30,31,36)
InChIKeyZUDBXLMMZXVGSL-UHFFFAOYSA-N
MW570.07 g/mol
LogP4.31
Rot. Bonds6

About 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 58132349) has the molecular formula C27H28ClN5O5S and a molecular weight of 570.07 g/mol. Its IUPAC name is 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID58132349
Molecular FormulaC27H28ClN5O5S
Molecular Weight570.07 g/mol
Exact Mass569.15
IUPAC Name1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCC(C)(C)NC(=O)Nc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C27H28ClN5O5S/c1-27(2,3)31-26(36)30-18-8-5-7-16(13-18)15-33-21-11-10-17(28)14-20(21)22(19-9-6-12-29-24(19)34)23(33)25(35)32-39(4,37)38/h5-14H,15H2,1-4H3,(H,29,34)(H,32,35)(H2,30,31,36)
InChIKeyZUDBXLMMZXVGSL-UHFFFAOYSA-N
XLogP4.31
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 58132349) is 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CC(C)(C)NC(=O)Nc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)c1.
What is the InChIKey of 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is ZUDBXLMMZXVGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O5S/c1-27(2,3)31-26(36)30-18-8-5-7-16(13-18)15-33-21-11-10-17(28)14-20(21)22(19-9-6-12-29-24(19)34)23(33)25(35)32-39(4,37)38/h5-14H,15H2,1-4H3,(H,29,34)(H,32,35)(H2,30,31,36).
What are the key properties of 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 570.07 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(tert-butylcarbamoylamino)phenyl]methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 58132349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).