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

C33H37N5O3 — CID 146405400

IUPACpropan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)c(C)cc1C
InChIInChI=1S/C33H37N5O3/c1-7-29(39)35-28-18-26(21(4)16-22(28)5)30-27-17-24(33(40)41-20(2)3)19-34-32(27)36-31(30)23-8-10-25(11-9-23)38-14-12-37(6)13-15-38/h7-11,16-20H,1,12-15H2,2-6H3,(H,34,36)(H,35,39)
InChIKeyIRYCTERFOLCFQM-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.96
Rot. Bonds7

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

propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146405400) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID146405400
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Namepropan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)c(C)cc1C
InChIInChI=1S/C33H37N5O3/c1-7-29(39)35-28-18-26(21(4)16-22(28)5)30-27-17-24(33(40)41-20(2)3)19-34-32(27)36-31(30)23-8-10-25(11-9-23)38-14-12-37(6)13-15-38/h7-11,16-20H,1,12-15H2,2-6H3,(H,34,36)(H,35,39)
InChIKeyIRYCTERFOLCFQM-UHFFFAOYSA-N
XLogP5.96
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146405400) is propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)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-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)c(C)cc1C.
What is the InChIKey of propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is IRYCTERFOLCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-7-29(39)35-28-18-26(21(4)16-22(28)5)30-27-17-24(33(40)41-20(2)3)19-34-32(27)36-31(30)23-8-10-25(11-9-23)38-14-12-37(6)13-15-38/h7-11,16-20H,1,12-15H2,2-6H3,(H,34,36)(H,35,39).
What are the key properties of propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146405400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).