[2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid

C27H34ClN5O4 — CID 68760509

IUPAC[2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid
SMILESCC(C)Oc1cnc2[nH]ccc2c1N1CCN(C(=O)C(CN(C(=O)O)C(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN5O4/c1-17(2)33(27(35)36)16-22(19-5-7-20(28)8-6-19)26(34)32-13-11-31(12-14-32)24-21-9-10-29-25(21)30-15-23(24)37-18(3)4/h5-10,15,17-18,22H,11-14,16H2,1-4H3,(H,29,30)(H,35,36)
InChIKeyWQWWMYGAWFCIRR-UHFFFAOYSA-N
MW528.05 g/mol
LogP4.82
Rot. Bonds8

About [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid

[2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid (PubChem CID 68760509) has the molecular formula C27H34ClN5O4 and a molecular weight of 528.05 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid
PubChem CID68760509
Molecular FormulaC27H34ClN5O4
Molecular Weight528.05 g/mol
Exact Mass527.23
IUPAC Name[2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid
SMILESCC(C)Oc1cnc2[nH]ccc2c1N1CCN(C(=O)C(CN(C(=O)O)C(C)C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN5O4/c1-17(2)33(27(35)36)16-22(19-5-7-20(28)8-6-19)26(34)32-13-11-31(12-14-32)24-21-9-10-29-25(21)30-15-23(24)37-18(3)4/h5-10,15,17-18,22H,11-14,16H2,1-4H3,(H,29,30)(H,35,36)
InChIKeyWQWWMYGAWFCIRR-UHFFFAOYSA-N
XLogP4.82
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid?
The IUPAC name of [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid (CID 68760509) is [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid is CC(C)Oc1cnc2[nH]ccc2c1N1CCN(C(=O)C(CN(C(=O)O)C(C)C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid?
The InChIKey is WQWWMYGAWFCIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4/c1-17(2)33(27(35)36)16-22(19-5-7-20(28)8-6-19)26(34)32-13-11-31(12-14-32)24-21-9-10-29-25(21)30-15-23(24)37-18(3)4/h5-10,15,17-18,22H,11-14,16H2,1-4H3,(H,29,30)(H,35,36).
What are the key properties of [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid?
[2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid has a molecular weight of 528.05 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-3-oxo-3-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 68760509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).