[2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol

C34H32N4O — CID 139991053

IUPAC[2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol
SMILESOCc1ccccc1-c1ccc(-c2c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c3ccccc23)cc1
InChIInChI=1S/C34H32N4O/c39-23-26-6-1-2-7-27(26)24-12-14-25(15-13-24)34-29-8-3-4-9-31(29)36-32(34)22-37-18-20-38(21-19-37)33-11-5-10-30-28(33)16-17-35-30/h1-17,35-36,39H,18-23H2
InChIKeyNVTGDCDQKVUKBQ-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.80
Rot. Bonds6

About [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol

[2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol (PubChem CID 139991053) has the molecular formula C34H32N4O and a molecular weight of 512.66 g/mol. Its IUPAC name is [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol
PubChem CID139991053
Molecular FormulaC34H32N4O
Molecular Weight512.66 g/mol
Exact Mass512.26
IUPAC Name[2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol
SMILESOCc1ccccc1-c1ccc(-c2c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c3ccccc23)cc1
InChIInChI=1S/C34H32N4O/c39-23-26-6-1-2-7-27(26)24-12-14-25(15-13-24)34-29-8-3-4-9-31(29)36-32(34)22-37-18-20-38(21-19-37)33-11-5-10-30-28(33)16-17-35-30/h1-17,35-36,39H,18-23H2
InChIKeyNVTGDCDQKVUKBQ-UHFFFAOYSA-N
XLogP6.80
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol?
The IUPAC name of [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol (CID 139991053) is [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol.
What is the SMILES notation for [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol?
The canonical SMILES for [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol is OCc1ccccc1-c1ccc(-c2c(CN3CCN(c4cccc5[nH]ccc45)CC3)[nH]c3ccccc23)cc1.
What is the InChIKey of [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol?
The InChIKey is NVTGDCDQKVUKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O/c39-23-26-6-1-2-7-27(26)24-12-14-25(15-13-24)34-29-8-3-4-9-31(29)36-32(34)22-37-18-20-38(21-19-37)33-11-5-10-30-28(33)16-17-35-30/h1-17,35-36,39H,18-23H2.
What are the key properties of [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol?
[2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol has a molecular weight of 512.66 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-1H-indol-3-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 139991053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).