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

C43H28N4O — CID 139236777

IUPAC1-[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
SMILESCC(=O)n1cc(C2(c3c[nH]c4ccccc34)c3ccccc3-c3c2c2c4ccccc4[nH]c2c2c3[nH]c3ccccc32)c2ccccc21
InChIInChI=1S/C43H28N4O/c1-24(48)47-23-32(26-13-6-11-21-36(26)47)43(31-22-44-33-18-8-3-12-25(31)33)30-17-7-2-14-27(30)37-40(43)38-28-15-4-9-19-34(28)45-42(38)39-29-16-5-10-20-35(29)46-41(37)39/h2-23,44-46H,1H3
InChIKeyZWCUXRMCFJRMJV-UHFFFAOYSA-N
MW616.72 g/mol
LogP10.41
Rot. Bonds2

About 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

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 (PubChem CID 139236777) has the molecular formula C43H28N4O and a molecular weight of 616.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID139236777
Molecular FormulaC43H28N4O
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC Name1-[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
SMILESCC(=O)n1cc(C2(c3c[nH]c4ccccc34)c3ccccc3-c3c2c2c4ccccc4[nH]c2c2c3[nH]c3ccccc32)c2ccccc21
InChIInChI=1S/C43H28N4O/c1-24(48)47-23-32(26-13-6-11-21-36(26)47)43(31-22-44-33-18-8-3-12-25(31)33)30-17-7-2-14-27(30)37-40(43)38-28-15-4-9-19-34(28)45-42(38)39-29-16-5-10-20-35(29)46-41(37)39/h2-23,44-46H,1H3
InChIKeyZWCUXRMCFJRMJV-UHFFFAOYSA-N
XLogP10.41
TPSA69.37 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 510.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 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
(8S)-4-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-5-[(E)-but-1-enyl]-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole;(8S)-4-ethyl-6,8-dimethyl-1,6,7,8-tetrahydrocyclopenta[g]indole
CID 5387641
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
N-ethyl-2-(6-isocyano-1H-indol-3-yl)-N-methylethanamine;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-2-carbonitrile;3-[2-[ethyl(methyl)amino]ethyl]-1H-indole-7-carbonitrile;N-ethyl-N-methyl-2-(5-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-(6-methyl-1H-indol-3-yl)ethanamine;N-ethyl-N-methyl-2-[2-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[4-(trifluoromethyl)-1H-indol-3-yl]ethanamine;N-ethyl-N-methyl-2-[7-(trifluoromethyl)-1H-indol-3-yl]ethanamine
CID 167548348
N-ethyl-N-[2-(6-isocyano-1H-indol-3-yl)ethyl]propan-1-amine;N-ethyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propan-1-amine;N-ethyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]propan-1-amine;3-[2-[ethyl(propyl)amino]ethyl]-1H-indole-2-carbonitrile;3-[2-[ethyl(propyl)amino]ethyl]-1H-indole-7-carbonitrile;N-ethyl-N-[2-[2-(trifluoromethyl)-1H-indol-3-yl]ethyl]propan-1-amine;N-ethyl-N-[2-[4-(trifluoromethyl)-1H-indol-3-yl]ethyl]propan-1-amine;N-ethyl-N-[2-[7-(trifluoromethyl)-1H-indol-3-yl]ethyl]propan-1-amine
CID 167643427
US12281099, Example I-088
CID 164762393
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)n1cc(C2(c3c[nH]c4ccccc34)c3ccccc3-c3c2c2c4ccccc4[nH]c2c2c3[nH]c3ccccc32)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is ZWCUXRMCFJRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4O/c1-24(48)47-23-32(26-13-6-11-21-36(26)47)43(31-22-44-33-18-8-3-12-25(31)33)30-17-7-2-14-27(30)37-40(43)38-28-15-4-9-19-34(28)45-42(38)39-29-16-5-10-20-35(29)46-41(37)39/h2-23,44-46H,1H3.
What are the key properties of 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?
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 has a molecular weight of 616.72 g/mol, XLogP of 10.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139236777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).