4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol

C32H40N4O3 — CID 147411652

IUPAC4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccnc(N5CCN(CCC(C)O)CC5)c4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C32H40N4O3/c1-21(2)31-26-18-23(6-8-27(26)34-32(31)25-7-9-28(38-4)29(19-25)39-5)24-10-12-33-30(20-24)36-16-14-35(15-17-36)13-11-22(3)37/h6-10,12,18-22,34,37H,11,13-17H2,1-5H3
InChIKeyDQSMFZKNEQMEPH-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.93
Rot. Bonds9

About 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol

4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol (PubChem CID 147411652) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol
PubChem CID147411652
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol
SMILESCOc1ccc(-c2[nH]c3ccc(-c4ccnc(N5CCN(CCC(C)O)CC5)c4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C32H40N4O3/c1-21(2)31-26-18-23(6-8-27(26)34-32(31)25-7-9-28(38-4)29(19-25)39-5)24-10-12-33-30(20-24)36-16-14-35(15-17-36)13-11-22(3)37/h6-10,12,18-22,34,37H,11,13-17H2,1-5H3
InChIKeyDQSMFZKNEQMEPH-UHFFFAOYSA-N
XLogP5.93
TPSA73.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol?
The IUPAC name of 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol (CID 147411652) is 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol.
What is the SMILES notation for 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol?
The canonical SMILES for 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol is COc1ccc(-c2[nH]c3ccc(-c4ccnc(N5CCN(CCC(C)O)CC5)c4)cc3c2C(C)C)cc1OC.
What is the InChIKey of 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol?
The InChIKey is DQSMFZKNEQMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-21(2)31-26-18-23(6-8-27(26)34-32(31)25-7-9-28(38-4)29(19-25)39-5)24-10-12-33-30(20-24)36-16-14-35(15-17-36)13-11-22(3)37/h6-10,12,18-22,34,37H,11,13-17H2,1-5H3.
What are the key properties of 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol?
4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol has a molecular weight of 528.70 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-pyridinyl]piperazin-1-yl]butan-2-ol is sourced from PubChem (CID 147411652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).