3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole

C39H25F4N5 — CID 127035573

IUPAC3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(F)cc45)c4c[nH]c5ccc(F)cc45)nc3)c3c[nH]c4ccc(F)cc34)c2c1
InChIInChI=1S/C39H25F4N5/c40-21-2-7-33-25(11-21)29(16-45-33)38(30-17-46-34-8-3-22(41)12-26(30)34)20-1-6-37(44-15-20)39(31-18-47-35-9-4-23(42)13-27(31)35)32-19-48-36-10-5-24(43)14-28(32)36/h1-19,38-39,45-48H
InChIKeyMRKPNXSNOMMPAX-UHFFFAOYSA-N
MW639.66 g/mol
LogP9.92
Rot. Bonds6

About 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole

3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole (PubChem CID 127035573) has the molecular formula C39H25F4N5 and a molecular weight of 639.66 g/mol. Its IUPAC name is 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole.

Molecular Properties

Compound Name3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
PubChem CID127035573
Molecular FormulaC39H25F4N5
Molecular Weight639.66 g/mol
Exact Mass639.20
IUPAC Name3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
SMILESFc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(F)cc45)c4c[nH]c5ccc(F)cc45)nc3)c3c[nH]c4ccc(F)cc34)c2c1
InChIInChI=1S/C39H25F4N5/c40-21-2-7-33-25(11-21)29(16-45-33)38(30-17-46-34-8-3-22(41)12-26(30)34)20-1-6-37(44-15-20)39(31-18-47-35-9-4-23(42)13-27(31)35)32-19-48-36-10-5-24(43)14-28(32)36/h1-19,38-39,45-48H
InChIKeyMRKPNXSNOMMPAX-UHFFFAOYSA-N
XLogP9.92
TPSA76.05 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.66
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole?
The IUPAC name of 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole (CID 127035573) is 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole.
What is the SMILES notation for 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole?
The canonical SMILES for 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole is Fc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(F)cc45)c4c[nH]c5ccc(F)cc45)nc3)c3c[nH]c4ccc(F)cc34)c2c1.
What is the InChIKey of 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole?
The InChIKey is MRKPNXSNOMMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25F4N5/c40-21-2-7-33-25(11-21)29(16-45-33)38(30-17-46-34-8-3-22(41)12-26(30)34)20-1-6-37(44-15-20)39(31-18-47-35-9-4-23(42)13-27(31)35)32-19-48-36-10-5-24(43)14-28(32)36/h1-19,38-39,45-48H.
What are the key properties of 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole?
3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole has a molecular weight of 639.66 g/mol, XLogP of 9.92, 6 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole is sourced from PubChem (CID 127035573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).