1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde

C32H36ClFN4O2 — CID 145222289

IUPAC1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde
SMILESCC.CNCc1ccc2[nH]cc(Cl)c2c1F.Cc1cnc2c(C(C)(C)O)cc(Cc3cc(C=O)ccn3)cc2c1
InChIInChI=1S/C20H20N2O2.C10H10ClFN2.C2H6/c1-13-6-16-7-15(9-17-8-14(12-23)4-5-21-17)10-18(20(2,3)24)19(16)22-11-13;1-13-4-6-2-3-8-9(10(6)12)7(11)5-14-8;1-2/h4-8,10-12,24H,9H2,1-3H3;2-3,5,13-14H,4H2,1H3;1-2H3
InChIKeyIDFYATMUBJWLAI-UHFFFAOYSA-N
MW563.12 g/mol
LogP7.27
Rot. Bonds6

About 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde

1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde (PubChem CID 145222289) has the molecular formula C32H36ClFN4O2 and a molecular weight of 563.12 g/mol. Its IUPAC name is 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde
PubChem CID145222289
Molecular FormulaC32H36ClFN4O2
Molecular Weight563.12 g/mol
Exact Mass562.25
IUPAC Name1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde
SMILESCC.CNCc1ccc2[nH]cc(Cl)c2c1F.Cc1cnc2c(C(C)(C)O)cc(Cc3cc(C=O)ccn3)cc2c1
InChIInChI=1S/C20H20N2O2.C10H10ClFN2.C2H6/c1-13-6-16-7-15(9-17-8-14(12-23)4-5-21-17)10-18(20(2,3)24)19(16)22-11-13;1-13-4-6-2-3-8-9(10(6)12)7(11)5-14-8;1-2/h4-8,10-12,24H,9H2,1-3H3;2-3,5,13-14H,4H2,1H3;1-2H3
InChIKeyIDFYATMUBJWLAI-UHFFFAOYSA-N
XLogP7.27
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde 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

US10023557, Example 110
CID 118212258
US10023557, Example 123
CID 118212350
US10023557, Example 45
CID 118212391
US10023557, Example 125
CID 118212449
US10023557, Example 116
CID 118212685
US10023557, Example 143
CID 118212764
US10023557, Example 133
CID 118212795
US10023557, Example 120
CID 118212861
US10023557, Example 33
CID 118212875
US10023557, Example 9
CID 118665193
US10023557, Example 81
CID 118665251
US10023557, Example 90
CID 118665313

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde?
The IUPAC name of 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde (CID 145222289) is 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde?
The canonical SMILES for 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde is CC.CNCc1ccc2[nH]cc(Cl)c2c1F.Cc1cnc2c(C(C)(C)O)cc(Cc3cc(C=O)ccn3)cc2c1.
What is the InChIKey of 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde?
The InChIKey is IDFYATMUBJWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.C10H10ClFN2.C2H6/c1-13-6-16-7-15(9-17-8-14(12-23)4-5-21-17)10-18(20(2,3)24)19(16)22-11-13;1-13-4-6-2-3-8-9(10(6)12)7(11)5-14-8;1-2/h4-8,10-12,24H,9H2,1-3H3;2-3,5,13-14H,4H2,1H3;1-2H3.
What are the key properties of 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde?
1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde has a molecular weight of 563.12 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluoro-1H-indol-5-yl)-N-methylmethanamine;ethane;2-[[8-(2-hydroxypropan-2-yl)-3-methylquinolin-6-yl]methyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 145222289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).