1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine

C49H37N5S3 — CID 141195863

IUPAC1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine
SMILESc1ccc2c(c1)CCN2c1c(-c2cc3ccccc3[nH]2)c(-c2[nH]cc3ccccc23)c(-c2cc3ccccc3[nH]2)c(-c2ccn3ccccc23)c1C1CCSSS1
InChIInChI=1S/C49H37N5S3/c1-5-15-34-33(14-1)29-50-48(34)47-44(38-27-31-12-2-6-16-36(31)51-38)43(35-21-24-53-23-10-9-19-41(35)53)46(42-22-26-55-57-56-42)49(54-25-20-30-11-4-8-18-40(30)54)45(47)39-28-32-13-3-7-17-37(32)52-39/h1-19,21,23-24,27-29,42,50-52H,20,22,25-26H2
InChIKeyOAHCHQMGKVPRLU-UHFFFAOYSA-N
MW792.07 g/mol
LogP14.22
Rot. Bonds6

About 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine

1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine (PubChem CID 141195863) has the molecular formula C49H37N5S3 and a molecular weight of 792.07 g/mol. Its IUPAC name is 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine.

Molecular Properties

Compound Name1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine
PubChem CID141195863
Molecular FormulaC49H37N5S3
Molecular Weight792.07 g/mol
Exact Mass791.22
IUPAC Name1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine
SMILESc1ccc2c(c1)CCN2c1c(-c2cc3ccccc3[nH]2)c(-c2[nH]cc3ccccc23)c(-c2cc3ccccc3[nH]2)c(-c2ccn3ccccc23)c1C1CCSSS1
InChIInChI=1S/C49H37N5S3/c1-5-15-34-33(14-1)29-50-48(34)47-44(38-27-31-12-2-6-16-36(31)51-38)43(35-21-24-53-23-10-9-19-41(35)53)46(42-22-26-55-57-56-42)49(54-25-20-30-11-4-8-18-40(30)54)45(47)39-28-32-13-3-7-17-37(32)52-39/h1-19,21,23-24,27-29,42,50-52H,20,22,25-26H2
InChIKeyOAHCHQMGKVPRLU-UHFFFAOYSA-N
XLogP14.22
TPSA55.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.07
LogP ≤ 514.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1,4-Bis(di(1h-indol-3-yl)methyl)benzene
CID 15637613
3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
CID 57326787
3-[[5-[bis(1H-indol-3-yl)methyl]-2-pyridinyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 127035572
3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326685
3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine
CID 57326885
3-[[6-[bis(1H-indol-3-yl)methyl]-2-pyridinyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 127035737
5,8-bis(5-cyano-1H-indol-3-yl)-9H-carbazole-2-carbonitrile
CID 177657733
6,12-bis(1H-indol-3-yl)-6,12-dimethyl-5,7-dihydroindolo[2,3-b]carbazole
CID 139229709
3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole
CID 139229715
4-[3-(6-fluoroquinolin-2-yl)-7-methyl-5-[2-(1-methylindol-3-yl)quinolin-7-yl]-1H-indol-2-yl]-2-(6-methyl-1H-indol-3-yl)quinoline
CID 126544173
3,6-Ditert-butyl-9-[2-[4-[3-tert-butyl-6-[2-methyl-1-[6-phenyl-9-[2-[4-(3-phenylcarbazol-9-yl)pyridin-3-yl]-5-(trifluoromethyl)phenyl]carbazol-4-yl]propan-2-yl]carbazol-9-yl]pyridin-3-yl]-5-(trifluoromethyl)phenyl]carbazole
CID 156282682
3,6-Di(carbazol-9-yl)-9-[2-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]carbazole
CID 156282691

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine?
The IUPAC name of 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine (CID 141195863) is 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine.
What is the SMILES notation for 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine?
The canonical SMILES for 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine is c1ccc2c(c1)CCN2c1c(-c2cc3ccccc3[nH]2)c(-c2[nH]cc3ccccc23)c(-c2cc3ccccc3[nH]2)c(-c2ccn3ccccc23)c1C1CCSSS1.
What is the InChIKey of 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine?
The InChIKey is OAHCHQMGKVPRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5S3/c1-5-15-34-33(14-1)29-50-48(34)47-44(38-27-31-12-2-6-16-36(31)51-38)43(35-21-24-53-23-10-9-19-41(35)53)46(42-22-26-55-57-56-42)49(54-25-20-30-11-4-8-18-40(30)54)45(47)39-28-32-13-3-7-17-37(32)52-39/h1-19,21,23-24,27-29,42,50-52H,20,22,25-26H2.
What are the key properties of 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine?
1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine has a molecular weight of 792.07 g/mol, XLogP of 14.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydroindol-1-yl)-2,4-bis(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(trithian-4-yl)phenyl]indolizine is sourced from PubChem (CID 141195863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).