6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole

C41H32N4S — CID 158680415

IUPAC6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole
SMILESCC(SC1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1
InChIInChI=1S/C41H32N4S/c1-29(30-14-6-2-7-15-30)46-39-27-32-26-38-36(28-37(32)43-39)40(31-22-24-42-25-23-31)44-45(38)41(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-26,28-29H,27H2,1H3
InChIKeyBIVKRCLVUCSGEN-UHFFFAOYSA-N
MW612.80 g/mol
LogP10.02
Rot. Bonds7

About 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole

6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole (PubChem CID 158680415) has the molecular formula C41H32N4S and a molecular weight of 612.80 g/mol. Its IUPAC name is 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole
PubChem CID158680415
Molecular FormulaC41H32N4S
Molecular Weight612.80 g/mol
Exact Mass612.23
IUPAC Name6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole
SMILESCC(SC1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1
InChIInChI=1S/C41H32N4S/c1-29(30-14-6-2-7-15-30)46-39-27-32-26-38-36(28-37(32)43-39)40(31-22-24-42-25-23-31)44-45(38)41(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-26,28-29H,27H2,1H3
InChIKeyBIVKRCLVUCSGEN-UHFFFAOYSA-N
XLogP10.02
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

deuterioethane;2-(1-phenylethylsulfanyl)-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole;6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole;2,2,2-trifluoroacetaldehyde
CID 161087478
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide
CID 160608826
N-[(1R)-1-(3-chlorophenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide;N-[(1R)-1-(3-chlorophenyl)ethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide
CID 160653911
methane;methanol;5-nitro-3-pyridin-4-yl-1-tritylindazole;3-pyridin-4-yl-1-tritylindazol-5-amine
CID 158579058
3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-c]pyridine
CID 68926980
methyl 3-(6-nitro-3-pyridin-4-yl-1-tritylindazol-5-yl)prop-2-enoate
CID 151868564
6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984209
N-[(3R)-1-[2-(dimethylamino)-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-yl]-3-pyridin-4-yl-1-tritylindazole-5-carboxamide
CID 67996347
6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
CID 137006665
3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
CID 136984189
1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
CID 118655258
3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole
CID 151212964

Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole?
The IUPAC name of 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole (CID 158680415) is 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole is CC(SC1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1.
What is the InChIKey of 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole?
The InChIKey is BIVKRCLVUCSGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4S/c1-29(30-14-6-2-7-15-30)46-39-27-32-26-38-36(28-37(32)43-39)40(31-22-24-42-25-23-31)44-45(38)41(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-26,28-29H,27H2,1H3.
What are the key properties of 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole?
6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole has a molecular weight of 612.80 g/mol, XLogP of 10.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylethylsulfanyl)-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 158680415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).