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

C28H24N6O3S — CID 67727921

IUPAC2-[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
SMILESCCc1cc2c(s1)-n1c(nnc1N(C)C(=O)c1cc3ccccc3n1CC(=O)O)CN=C2c1ccccc1
InChIInChI=1S/C28H24N6O3S/c1-3-19-14-20-25(17-9-5-4-6-10-17)29-15-23-30-31-28(34(23)27(20)38-19)32(2)26(37)22-13-18-11-7-8-12-21(18)33(22)16-24(35)36/h4-14H,3,15-16H2,1-2H3,(H,35,36)
InChIKeyBXOJDUZKZWRGAS-UHFFFAOYSA-N
MW524.61 g/mol
LogP4.56
Rot. Bonds6

About 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

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 (PubChem CID 67727921) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67727921
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name2-[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
SMILESCCc1cc2c(s1)-n1c(nnc1N(C)C(=O)c1cc3ccccc3n1CC(=O)O)CN=C2c1ccccc1
InChIInChI=1S/C28H24N6O3S/c1-3-19-14-20-25(17-9-5-4-6-10-17)29-15-23-30-31-28(34(23)27(20)38-19)32(2)26(37)22-13-18-11-7-8-12-21(18)33(22)16-24(35)36/h4-14H,3,15-16H2,1-2H3,(H,35,36)
InChIKeyBXOJDUZKZWRGAS-UHFFFAOYSA-N
XLogP4.56
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[(3-fluorophenyl)-methylcarbamoyl]indol-1-yl]acetic acid
CID 139691943
(4R)-4-[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]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid
CID 67727687
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
1-(2-methylidenebutyl)indole-2-carboxylic acid
CID 66044537
7-(2-chloro-3,4,5,6-tetradeuteriophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 172874456
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-2-carboxylic acid
CID 28600095
13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163657
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(s1)-n1c(nnc1N(C)C(=O)c1cc3ccccc3n1CC(=O)O)CN=C2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BXOJDUZKZWRGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-3-19-14-20-25(17-9-5-4-6-10-17)29-15-23-30-31-28(34(23)27(20)38-19)32(2)26(37)22-13-18-11-7-8-12-21(18)33(22)16-24(35)36/h4-14H,3,15-16H2,1-2H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 524.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67727921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).