propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C30H35N5O2 — CID 146411094

IUPACpropan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C
InChIInChI=1S/C30H35N5O2/c1-19(2)37-30(36)23-16-25-27(22-7-6-20(3)26(17-22)31-4)28(33-29(25)32-18-23)21-8-10-24(11-9-21)35-14-12-34(5)13-15-35/h6-11,16-19,31H,12-15H2,1-5H3,(H,32,33)
InChIKeyHQFLCJKILJFKDW-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.56
Rot. Bonds6

About propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146411094) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID146411094
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Namepropan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C
InChIInChI=1S/C30H35N5O2/c1-19(2)37-30(36)23-16-25-27(22-7-6-20(3)26(17-22)31-4)28(33-29(25)32-18-23)21-8-10-24(11-9-21)35-14-12-34(5)13-15-35/h6-11,16-19,31H,12-15H2,1-5H3,(H,32,33)
InChIKeyHQFLCJKILJFKDW-UHFFFAOYSA-N
XLogP5.56
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146411094) is propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.
What is the InChIKey of propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HQFLCJKILJFKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-19(2)37-30(36)23-16-25-27(22-7-6-20(3)26(17-22)31-4)28(33-29(25)32-18-23)21-8-10-24(11-9-21)35-14-12-34(5)13-15-35/h6-11,16-19,31H,12-15H2,1-5H3,(H,32,33).
What are the key properties of propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-methyl-3-(methylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146411094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).