3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol

C23H31N3O3 — CID 46951051

IUPAC3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol
SMILESCOc1ccc(CN(CCCO)Cc2c(C(C)C)[nH]c3ncccc23)cc1OC
InChIInChI=1S/C23H31N3O3/c1-16(2)22-19(18-7-5-10-24-23(18)25-22)15-26(11-6-12-27)14-17-8-9-20(28-3)21(13-17)29-4/h5,7-10,13,16,27H,6,11-12,14-15H2,1-4H3,(H,24,25)
InChIKeyDVPUTJYABCKTQA-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.09
Rot. Bonds10

About 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol

3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol (PubChem CID 46951051) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol
PubChem CID46951051
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol
SMILESCOc1ccc(CN(CCCO)Cc2c(C(C)C)[nH]c3ncccc23)cc1OC
InChIInChI=1S/C23H31N3O3/c1-16(2)22-19(18-7-5-10-24-23(18)25-22)15-26(11-6-12-27)14-17-8-9-20(28-3)21(13-17)29-4/h5,7-10,13,16,27H,6,11-12,14-15H2,1-4H3,(H,24,25)
InChIKeyDVPUTJYABCKTQA-UHFFFAOYSA-N
XLogP4.09
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol (CID 46951051) is 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol is COc1ccc(CN(CCCO)Cc2c(C(C)C)[nH]c3ncccc23)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol?
The InChIKey is DVPUTJYABCKTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16(2)22-19(18-7-5-10-24-23(18)25-22)15-26(11-6-12-27)14-17-8-9-20(28-3)21(13-17)29-4/h5,7-10,13,16,27H,6,11-12,14-15H2,1-4H3,(H,24,25).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol?
3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol has a molecular weight of 397.52 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 46951051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).