4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine

C33H30FN3S2 — CID 173093989

IUPAC4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine
SMILESCc1cccc2[nH]cc(Sc3ccccc3C(CN)CCc3ccccc3Sc3c[nH]c4ccc(F)cc34)c12
InChIInChI=1S/C33H30FN3S2/c1-21-7-6-10-28-33(21)32(20-37-28)39-30-12-5-3-9-25(30)23(18-35)14-13-22-8-2-4-11-29(22)38-31-19-36-27-16-15-24(34)17-26(27)31/h2-12,15-17,19-20,23,36-37H,13-14,18,35H2,1H3
InChIKeyOFRIYLKLIHLCFA-UHFFFAOYSA-N
MW551.76 g/mol
LogP9.07
Rot. Bonds9

About 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine

4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine (PubChem CID 173093989) has the molecular formula C33H30FN3S2 and a molecular weight of 551.76 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine
PubChem CID173093989
Molecular FormulaC33H30FN3S2
Molecular Weight551.76 g/mol
Exact Mass551.19
IUPAC Name4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine
SMILESCc1cccc2[nH]cc(Sc3ccccc3C(CN)CCc3ccccc3Sc3c[nH]c4ccc(F)cc34)c12
InChIInChI=1S/C33H30FN3S2/c1-21-7-6-10-28-33(21)32(20-37-28)39-30-12-5-3-9-25(30)23(18-35)14-13-22-8-2-4-11-29(22)38-31-19-36-27-16-15-24(34)17-26(27)31/h2-12,15-17,19-20,23,36-37H,13-14,18,35H2,1H3
InChIKeyOFRIYLKLIHLCFA-UHFFFAOYSA-N
XLogP9.07
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.76
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine?
The IUPAC name of 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine (CID 173093989) is 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine.
What is the SMILES notation for 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine?
The canonical SMILES for 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine is Cc1cccc2[nH]cc(Sc3ccccc3C(CN)CCc3ccccc3Sc3c[nH]c4ccc(F)cc34)c12.
What is the InChIKey of 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine?
The InChIKey is OFRIYLKLIHLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3S2/c1-21-7-6-10-28-33(21)32(20-37-28)39-30-12-5-3-9-25(30)23(18-35)14-13-22-8-2-4-11-29(22)38-31-19-36-27-16-15-24(34)17-26(27)31/h2-12,15-17,19-20,23,36-37H,13-14,18,35H2,1H3.
What are the key properties of 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine?
4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine has a molecular weight of 551.76 g/mol, XLogP of 9.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-2-[2-[(4-methyl-1H-indol-3-yl)sulfanyl]phenyl]butan-1-amine is sourced from PubChem (CID 173093989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).