2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid

C28H24N6O3S — CID 67728026

IUPAC2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccccc1)=NCc1nnc(CNC(=O)c3cc4ccccc4n3CC(=O)O)n1-2
InChIInChI=1S/C28H24N6O3S/c1-16-17(2)38-28-25(16)26(18-8-4-3-5-9-18)29-13-22-31-32-23(34(22)28)14-30-27(37)21-12-19-10-6-7-11-20(19)33(21)15-24(35)36/h3-12H,13-15H2,1-2H3,(H,30,37)(H,35,36)
InChIKeyGLYARAAJJUKRPH-UHFFFAOYSA-N
MW524.61 g/mol
LogP4.27
Rot. Bonds6

About 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid

2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid (PubChem CID 67728026) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid
PubChem CID67728026
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccccc1)=NCc1nnc(CNC(=O)c3cc4ccccc4n3CC(=O)O)n1-2
InChIInChI=1S/C28H24N6O3S/c1-16-17(2)38-28-25(16)26(18-8-4-3-5-9-18)29-13-22-31-32-23(34(22)28)14-30-27(37)21-12-19-10-6-7-11-20(19)33(21)15-24(35)36/h3-12H,13-15H2,1-2H3,(H,30,37)(H,35,36)
InChIKeyGLYARAAJJUKRPH-UHFFFAOYSA-N
XLogP4.27
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[2-[[7-(4-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methylcarbamoyl]indol-1-yl]acetate
CID 67727823
ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
2-[2-[(4-ethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)-methylcarbamoyl]indol-1-yl]acetic acid
CID 67727921
N-[(4-ethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methyl]-1H-indole-2-carboxamide
CID 67728007
2-[2-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-methylcarbamoyl]indol-1-yl]acetic acid
CID 67727724
1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine
CID 146479181
ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145233504
(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22942376
tert-butyl acetate;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144853771
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide
CID 166347105
ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate
CID 22439194

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid (CID 67728026) is 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid is Cc1sc2c(c1C)C(c1ccccc1)=NCc1nnc(CNC(=O)c3cc4ccccc4n3CC(=O)O)n1-2.
What is the InChIKey of 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid?
The InChIKey is GLYARAAJJUKRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-16-17(2)38-28-25(16)26(18-8-4-3-5-9-18)29-13-22-31-32-23(34(22)28)14-30-27(37)21-12-19-10-6-7-11-20(19)33(21)15-24(35)36/h3-12H,13-15H2,1-2H3,(H,30,37)(H,35,36).
What are the key properties of 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid?
2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid has a molecular weight of 524.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5-dimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methylcarbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67728026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).