2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C30H34ClN5O2 — CID 68758952

IUPAC2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCOc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)C(CNC(C)C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H34ClN5O2/c1-20(2)33-19-27(21-7-9-23(31)10-8-21)30(37)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-18-26(28)22-5-4-6-24(17-22)38-3/h4-12,17-18,20,27,33H,13-16,19H2,1-3H3,(H,32,34)
InChIKeyQRIPJVKBGJGGDL-UHFFFAOYSA-N
MW532.09 g/mol
LogP5.32
Rot. Bonds8

About 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 68758952) has the molecular formula C30H34ClN5O2 and a molecular weight of 532.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID68758952
Molecular FormulaC30H34ClN5O2
Molecular Weight532.09 g/mol
Exact Mass531.24
IUPAC Name2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCOc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)C(CNC(C)C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H34ClN5O2/c1-20(2)33-19-27(21-7-9-23(31)10-8-21)30(37)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-18-26(28)22-5-4-6-24(17-22)38-3/h4-12,17-18,20,27,33H,13-16,19H2,1-3H3,(H,32,34)
InChIKeyQRIPJVKBGJGGDL-UHFFFAOYSA-N
XLogP5.32
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 68758952) is 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)C(CNC(C)C)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is QRIPJVKBGJGGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2/c1-20(2)33-19-27(21-7-9-23(31)10-8-21)30(37)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-18-26(28)22-5-4-6-24(17-22)38-3/h4-12,17-18,20,27,33H,13-16,19H2,1-3H3,(H,32,34).
What are the key properties of 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 532.09 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 68758952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).