2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone

C28H31N5O2 — CID 140752284

IUPAC2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C28H31N5O2/c1-20-27(25(34)19-31-12-4-3-5-13-31)28-24(33(20)23-10-8-22(29-2)9-11-23)16-21(18-30-28)17-26(35)32-14-6-7-15-32/h8-11,16,18H,3-7,12-15,17,19H2,1H3
InChIKeyPJLDFNXBDPPOHD-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.72
Rot. Bonds6

About 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone

2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 140752284) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone
PubChem CID140752284
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CCCC4)cc32)cc1
InChIInChI=1S/C28H31N5O2/c1-20-27(25(34)19-31-12-4-3-5-13-31)28-24(33(20)23-10-8-22(29-2)9-11-23)16-21(18-30-28)17-26(35)32-14-6-7-15-32/h8-11,16,18H,3-7,12-15,17,19H2,1H3
InChIKeyPJLDFNXBDPPOHD-UHFFFAOYSA-N
XLogP4.72
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
1-[7-(5-acetyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 5280246
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
2-Amino-3-(4-fluorobenzoyl)indolizine-1-carboxamide
CID 5306648
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)ethane-1,2-dione
CID 507751
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone (CID 140752284) is 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CCCC4)cc32)cc1.
What is the InChIKey of 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PJLDFNXBDPPOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20-27(25(34)19-31-12-4-3-5-13-31)28-24(33(20)23-10-8-22(29-2)9-11-23)16-21(18-30-28)17-26(35)32-14-6-7-15-32/h8-11,16,18H,3-7,12-15,17,19H2,1H3.
What are the key properties of 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone?
2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 469.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 140752284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).