CID 11479310

C31H38ClN4O2Sn — CID 11479310

IUPAC—
SMILESCCCC[Sn](Cl)CCCC.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C11H12N2O2.2C4H9.ClH.Sn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*1-3-4-2;;/h1-8H;1-4,6,9,13H,5,12H2,(H,14,15);2*1,3-4H2,2H3;1H;/q;;;;;+1/p-1/t;9-;;;;/m.0..../s1
InChIKeyDNOHCLQYBFKVIY-CBMYCVSZSA-M
MW652.84 g/mol
LogP7.72
Rot. Bonds9

About CID 11479310

CID 11479310 (PubChem CID 11479310) has the molecular formula C31H38ClN4O2Sn and a molecular weight of 652.84 g/mol.

Molecular Properties

Compound NameCID 11479310
PubChem CID11479310
Molecular FormulaC31H38ClN4O2Sn
Molecular Weight652.84 g/mol
Exact Mass653.17
IUPAC Name—
SMILESCCCC[Sn](Cl)CCCC.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C11H12N2O2.2C4H9.ClH.Sn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*1-3-4-2;;/h1-8H;1-4,6,9,13H,5,12H2,(H,14,15);2*1,3-4H2,2H3;1H;/q;;;;;+1/p-1/t;9-;;;;/m.0..../s1
InChIKeyDNOHCLQYBFKVIY-CBMYCVSZSA-M
XLogP7.72
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 11479310 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

2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium
CID 174977427
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
CID 66739290
CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate
CID 175435679
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377

Frequently Asked Questions

What is the IUPAC name of CID 11479310?
The IUPAC name of CID 11479310 (CID 11479310) is not available.
What is the SMILES notation for CID 11479310?
The canonical SMILES for CID 11479310 is CCCC[Sn](Cl)CCCC.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of CID 11479310?
The InChIKey is DNOHCLQYBFKVIY-CBMYCVSZSA-M. The full InChI is InChI=1S/C12H8N2.C11H12N2O2.2C4H9.ClH.Sn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*1-3-4-2;;/h1-8H;1-4,6,9,13H,5,12H2,(H,14,15);2*1,3-4H2,2H3;1H;/q;;;;;+1/p-1/t;9-;;;;/m.0..../s1.
What are the key properties of CID 11479310?
CID 11479310 has a molecular weight of 652.84 g/mol, XLogP of 7.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11479310 is sourced from PubChem (CID 11479310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).