1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone

C45H30N4O2 — CID 139236778

IUPAC1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C2(c3cn(C(C)=O)c4ccccc34)c3ccccc3-c3c2c2c4ccccc4[nH]c2c2c3[nH]c3ccccc32)c2ccccc21
InChIInChI=1S/C45H30N4O2/c1-25(50)48-23-33(27-13-6-11-21-37(27)48)45(34-24-49(26(2)51)38-22-12-7-14-28(34)38)32-18-8-3-15-29(32)39-42(45)40-30-16-4-9-19-35(30)46-44(40)41-31-17-5-10-20-36(31)47-43(39)41/h3-24,46-47H,1-2H3
InChIKeyRSWCOCSWWTUESB-UHFFFAOYSA-N
MW658.76 g/mol
LogP10.55
Rot. Bonds2

About 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone

1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone (PubChem CID 139236778) has the molecular formula C45H30N4O2 and a molecular weight of 658.76 g/mol. Its IUPAC name is 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone
PubChem CID139236778
Molecular FormulaC45H30N4O2
Molecular Weight658.76 g/mol
Exact Mass658.24
IUPAC Name1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C2(c3cn(C(C)=O)c4ccccc34)c3ccccc3-c3c2c2c4ccccc4[nH]c2c2c3[nH]c3ccccc32)c2ccccc21
InChIInChI=1S/C45H30N4O2/c1-25(50)48-23-33(27-13-6-11-21-37(27)48)45(34-24-49(26(2)51)38-22-12-7-14-28(34)38)32-18-8-3-15-29(32)39-42(45)40-30-16-4-9-19-35(30)46-44(40)41-31-17-5-10-20-36(31)47-43(39)41/h3-24,46-47H,1-2H3
InChIKeyRSWCOCSWWTUESB-UHFFFAOYSA-N
XLogP10.55
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[(1S,4R)-1-(1-acetylindol-3-yl)-2,3,4,9-tetrahydro-1H-carbazol-4-yl]indol-1-yl]ethanone
CID 127039517
6,12-bis(1H-indol-3-yl)-6,12-dimethyl-5,7-dihydroindolo[2,3-b]carbazole
CID 139229709
6-tert-butyl-3,3-dimethyl-1,2-dihydroindole;6-tert-butylspiro[1,2-dihydroindole-3,1'-cyclopropane];1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
CID 157445530
6-tert-butyl-2,3-dihydro-1H-indole;6-tert-butyl-3,3-dimethyl-1,2-dihydroindole;6-tert-butyl-3-methyl-1H-indole;6-tert-butyl-5-methyl-1H-indole;6-tert-butylspiro[1,2-dihydroindole-3,1'-cyclopropane];1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-methyl-1H-indole
CID 157452816
1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
CID 158403148
6-tert-butyl-2,3-dihydro-1H-indole;6-tert-butyl-3,3-dimethyl-1,2-dihydroindole;6-tert-butylspiro[1,2-dihydroindole-3,1'-cyclopropane];1-(6-tert-butylspiro[2H-indole-3,1'-cyclopropane]-1-yl)ethanone;6-tert-butyl-2-(trifluoromethyl)-1H-indole;6-tert-butyl-3-(trifluoromethyl)-1H-indole;3,6-ditert-butyl-5-(trifluoromethyl)-1H-indole
CID 161326706
Di[di(1-methylindolylmethyl)]carbazole
CID 129712647
27,27-bis(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 139236776
1-[3-[27-(1H-indol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone
CID 139236777
1-[3-[(1R,4R)-1-(1-acetylindol-3-yl)-2,3,4,9-tetrahydro-1H-carbazol-4-yl]indol-1-yl]ethanone
CID 155811977
1-[3-[(2Z)-5-(1-acetylindol-3-yl)-2-[[3,5-bis(1-acetylindol-3-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-3-yl]indol-1-yl]ethanone
CID 10533220
3-[2-[3,4-bis(1H-indol-4-yl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]piperazin-1-ium-1-yl]ethyl]-5-methyl-1H-indole
CID 53756890

Frequently Asked Questions

What is the IUPAC name of 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone (CID 139236778) is 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone is CC(=O)n1cc(C2(c3cn(C(C)=O)c4ccccc34)c3ccccc3-c3c2c2c4ccccc4[nH]c2c2c3[nH]c3ccccc32)c2ccccc21.
What is the InChIKey of 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone?
The InChIKey is RSWCOCSWWTUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O2/c1-25(50)48-23-33(27-13-6-11-21-37(27)48)45(34-24-49(26(2)51)38-22-12-7-14-28(34)38)32-18-8-3-15-29(32)39-42(45)40-30-16-4-9-19-35(30)46-44(40)41-31-17-5-10-20-36(31)47-43(39)41/h3-24,46-47H,1-2H3.
What are the key properties of 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone?
1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone has a molecular weight of 658.76 g/mol, XLogP of 10.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[27-(1-acetylindol-3-yl)-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-27-yl]indol-1-yl]ethanone is sourced from PubChem (CID 139236778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).