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

C27H33N5O3S — CID 140752370

IUPACN-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCN(CC)S(C)(=O)=O)cc32)cc1
InChIInChI=1S/C27H33N5O3S/c1-5-31(36(4,34)35)16-13-21-17-24-27(29-18-21)26(25(33)19-30-14-7-6-8-15-30)20(2)32(24)23-11-9-22(28-3)10-12-23/h9-12,17-18H,5-8,13-16,19H2,1-2,4H3
InChIKeyCYUKYQSWJOAURO-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.38
Rot. Bonds9

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

N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide (PubChem CID 140752370) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide
PubChem CID140752370
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCN(CC)S(C)(=O)=O)cc32)cc1
InChIInChI=1S/C27H33N5O3S/c1-5-31(36(4,34)35)16-13-21-17-24-27(29-18-21)26(25(33)19-30-14-7-6-8-15-30)20(2)32(24)23-11-9-22(28-3)10-12-23/h9-12,17-18H,5-8,13-16,19H2,1-2,4H3
InChIKeyCYUKYQSWJOAURO-UHFFFAOYSA-N
XLogP4.38
TPSA79.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495828
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 59918907
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 71517367
(E)-1-(3-phenylpyrrolo[1,2-a]pyrazin-8-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 155556186
(E)-1-(3-phenylpyrrolo[1,2-a]pyrazin-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 155560937
(E)-1-(3-phenylpyrrolo[1,2-a]pyrazin-8-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 155563025
[2-Methyl-3-(2-pyridin-2-ylethyl)indolizin-1-yl]-phenylmethanone
CID 2348965
4-[6-(Difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118078611
4-[3-[2-(4-Hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085835
4-[2-Methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085837
4-[3-[2-(4-Fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085853

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide (CID 140752370) is N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCN(CC)S(C)(=O)=O)cc32)cc1.
What is the InChIKey of N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide?
The InChIKey is CYUKYQSWJOAURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-5-31(36(4,34)35)16-13-21-17-24-27(29-18-21)26(25(33)19-30-14-7-6-8-15-30)20(2)32(24)23-11-9-22(28-3)10-12-23/h9-12,17-18H,5-8,13-16,19H2,1-2,4H3.
What are the key properties of N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide?
N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide has a molecular weight of 507.66 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 140752370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).