2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide

C16H21ClN4O3S — CID 123984863

IUPAC2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide
SMILESCS(=O)(=O)CCCNC(=O)CC1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C16H21ClN4O3S/c1-25(23,24)6-2-5-18-13(22)8-10-3-4-12-11(7-10)14-15(17)19-9-20-16(14)21-12/h9-10H,2-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyUQCMNJZWTUBEMI-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.66
Rot. Bonds6

About 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide

2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide (PubChem CID 123984863) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide
PubChem CID123984863
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide
SMILESCS(=O)(=O)CCCNC(=O)CC1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C16H21ClN4O3S/c1-25(23,24)6-2-5-18-13(22)8-10-3-4-12-11(7-10)14-15(17)19-9-20-16(14)21-12/h9-10H,2-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyUQCMNJZWTUBEMI-UHFFFAOYSA-N
XLogP1.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide?
The IUPAC name of 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide (CID 123984863) is 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide.
What is the SMILES notation for 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide?
The canonical SMILES for 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide is CS(=O)(=O)CCCNC(=O)CC1CCc2[nH]c3ncnc(Cl)c3c2C1.
What is the InChIKey of 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide?
The InChIKey is UQCMNJZWTUBEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-25(23,24)6-2-5-18-13(22)8-10-3-4-12-11(7-10)14-15(17)19-9-20-16(14)21-12/h9-10H,2-8H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide?
2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide has a molecular weight of 384.89 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide is sourced from PubChem (CID 123984863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).