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

C26H22N6OS — CID 67728007

IUPACN-[(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
SMILESCCc1cc2c(s1)-n1c(nnc1CNC(=O)c1cc3ccccc3[nH]1)CN=C2c1ccccc1
InChIInChI=1S/C26H22N6OS/c1-2-18-13-19-24(16-8-4-3-5-9-16)27-14-22-30-31-23(32(22)26(19)34-18)15-28-25(33)21-12-17-10-6-7-11-20(17)29-21/h3-13,29H,2,14-15H2,1H3,(H,28,33)
InChIKeySTXSQGHFTGHLGM-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.65
Rot. Bonds5

About 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

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 (PubChem CID 67728007) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67728007
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC NameN-[(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
SMILESCCc1cc2c(s1)-n1c(nnc1CNC(=O)c1cc3ccccc3[nH]1)CN=C2c1ccccc1
InChIInChI=1S/C26H22N6OS/c1-2-18-13-19-24(16-8-4-3-5-9-16)27-14-22-30-31-23(32(22)26(19)34-18)15-28-25(33)21-12-17-10-6-7-11-20(17)29-21/h3-13,29H,2,14-15H2,1H3,(H,28,33)
InChIKeySTXSQGHFTGHLGM-UHFFFAOYSA-N
XLogP4.65
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1H-indole-2-carboxamide
CID 91893399
7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 67727830
(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
N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide
CID 10527816
benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate
CID 139710248
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-indole-2-carboxamide
CID 37157221
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
N-(1,3-thiazol-4-ylmethyl)-1H-indole-2-carboxamide
CID 49346434
N-(furan-3-ylmethyl)-1H-indole-2-carboxamide
CID 47034241
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 95179151
N-[[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-1H-indole-2-carboxamide
CID 57058023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(s1)-n1c(nnc1CNC(=O)c1cc3ccccc3[nH]1)CN=C2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is STXSQGHFTGHLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c1-2-18-13-19-24(16-8-4-3-5-9-16)27-14-22-30-31-23(32(22)26(19)34-18)15-28-25(33)21-12-17-10-6-7-11-20(17)29-21/h3-13,29H,2,14-15H2,1H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 466.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67728007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).