1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole

C38H33FN2O — CID 57026364

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
SMILESCc1cn(Cc2ccc(F)cc2)c2cc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)ccc12
InChIInChI=1S/C38H33FN2O/c1-27-24-41(25-29-7-11-34(39)12-8-29)37-20-33(10-14-36(27)37)38(21-28-15-17-40-18-16-28)22-31-9-13-35(19-32(31)23-38)42-26-30-5-3-2-4-6-30/h2-20,24H,21-23,25-26H2,1H3
InChIKeyKJAIDMXKXJMBRT-UHFFFAOYSA-N
MW552.69 g/mol
LogP8.39
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole

1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole (PubChem CID 57026364) has the molecular formula C38H33FN2O and a molecular weight of 552.69 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
PubChem CID57026364
Molecular FormulaC38H33FN2O
Molecular Weight552.69 g/mol
Exact Mass552.26
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
SMILESCc1cn(Cc2ccc(F)cc2)c2cc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)ccc12
InChIInChI=1S/C38H33FN2O/c1-27-24-41(25-29-7-11-34(39)12-8-29)37-20-33(10-14-36(27)37)38(21-28-15-17-40-18-16-28)22-31-9-13-35(19-32(31)23-38)42-26-30-5-3-2-4-6-30/h2-20,24H,21-23,25-26H2,1H3
InChIKeyKJAIDMXKXJMBRT-UHFFFAOYSA-N
XLogP8.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
1-Methyl-2-[2-methyl-4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9925192
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[2,3-dihydrochromene-4,4'-piperidine]
CID 10027638
2-Benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766586
9-Benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766731
9-Benzyl-2-[(2-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766733
7-[(3-Fluorophenyl)methoxy]-2-[(2-fluorophenyl)methyl]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766735
7-[(3-Fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766739
2-Benzyl-7-[(4-fluorophenyl)methoxy]-9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766890
7-[(4-Fluorophenyl)methoxy]-2-[(2-fluorophenyl)methyl]-9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766894
7-(Cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(2-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766896
7-(Cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54767047

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole (CID 57026364) is 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole is Cc1cn(Cc2ccc(F)cc2)c2cc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)ccc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The InChIKey is KJAIDMXKXJMBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN2O/c1-27-24-41(25-29-7-11-34(39)12-8-29)37-20-33(10-14-36(27)37)38(21-28-15-17-40-18-16-28)22-31-9-13-35(19-32(31)23-38)42-26-30-5-3-2-4-6-30/h2-20,24H,21-23,25-26H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole has a molecular weight of 552.69 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole is sourced from PubChem (CID 57026364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).