N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

C31H35N5O — CID 175748669

IUPACN-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(C(C)C)c3ncccc23)c1C
InChIInChI=1S/C31H35N5O/c1-6-28(37)33-27-11-7-9-25(22(27)4)29-26-10-8-16-32-31(26)36(21(2)3)30(29)23-12-14-24(15-13-23)35-19-17-34(5)18-20-35/h6-16,21H,1,17-20H2,2-5H3,(H,33,37)
InChIKeyUHSKWZKEAQVVMA-UHFFFAOYSA-N
MW493.66 g/mol
LogP6.14
Rot. Bonds6

About N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (PubChem CID 175748669) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
PubChem CID175748669
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC NameN-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(C(C)C)c3ncccc23)c1C
InChIInChI=1S/C31H35N5O/c1-6-28(37)33-27-11-7-9-25(22(27)4)29-26-10-8-16-32-31(26)36(21(2)3)30(29)23-12-14-24(15-13-23)35-19-17-34(5)18-20-35/h6-16,21H,1,17-20H2,2-5H3,(H,33,37)
InChIKeyUHSKWZKEAQVVMA-UHFFFAOYSA-N
XLogP6.14
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (CID 175748669) is N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(C(C)C)c3ncccc23)c1C.
What is the InChIKey of N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The InChIKey is UHSKWZKEAQVVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-6-28(37)33-27-11-7-9-25(22(27)4)29-26-10-8-16-32-31(26)36(21(2)3)30(29)23-12-14-24(15-13-23)35-19-17-34(5)18-20-35/h6-16,21H,1,17-20H2,2-5H3,(H,33,37).
What are the key properties of N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide has a molecular weight of 493.66 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175748669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).