2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide

C28H33N5O2 — CID 140752231

IUPAC2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N(C)C(C)C)cc32)cc1
InChIInChI=1S/C28H33N5O2/c1-19(2)31(5)26(35)16-21-15-24-28(30-17-21)27(25(34)18-32-13-7-6-8-14-32)20(3)33(24)23-11-9-22(29-4)10-12-23/h9-12,15,17,19H,6-8,13-14,16,18H2,1-3,5H3
InChIKeyVSSLSDKVRMYXRD-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.96
Rot. Bonds7

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

2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide (PubChem CID 140752231) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide
PubChem CID140752231
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N(C)C(C)C)cc32)cc1
InChIInChI=1S/C28H33N5O2/c1-19(2)31(5)26(35)16-21-15-24-28(30-17-21)27(25(34)18-32-13-7-6-8-14-32)20(3)33(24)23-11-9-22(29-4)10-12-23/h9-12,15,17,19H,6-8,13-14,16,18H2,1-3,5H3
InChIKeyVSSLSDKVRMYXRD-UHFFFAOYSA-N
XLogP4.96
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.96
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-(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
indole-based 6-membered lactam, (R)-4a
CID 15604844
Indole-based 6-membered lactam, 4d
CID 44143549
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
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methyl-3-indolyl)-2-oxoacetamide
CID 6604789

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]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide (CID 140752231) is 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N(C)C(C)C)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]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is VSSLSDKVRMYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19(2)31(5)26(35)16-21-15-24-28(30-17-21)27(25(34)18-32-13-7-6-8-14-32)20(3)33(24)23-11-9-22(29-4)10-12-23/h9-12,15,17,19H,6-8,13-14,16,18H2,1-3,5H3.
What are the key properties of 2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide?
2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 471.61 g/mol, XLogP of 4.96, 7 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]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 140752231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).