N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide

C28H23Cl2FN4O2 — CID 154505227

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide
SMILESCC(C)(O)c1cccc2cc(Cl)c(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)nc12
InChIInChI=1S/C28H23Cl2FN4O2/c1-28(2,37)20-5-3-4-15-10-21(29)25(35-26(15)20)11-18-8-16(6-7-32-18)27(36)34-13-17-9-19-22(30)14-33-24(19)12-23(17)31/h3-10,12,14,33,37H,11,13H2,1-2H3,(H,34,36)
InChIKeyAXMXLGGATOTOGA-UHFFFAOYSA-N
MW537.42 g/mol
LogP6.31
Rot. Bonds6

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 154505227) has the molecular formula C28H23Cl2FN4O2 and a molecular weight of 537.42 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide
PubChem CID154505227
Molecular FormulaC28H23Cl2FN4O2
Molecular Weight537.42 g/mol
Exact Mass536.12
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide
SMILESCC(C)(O)c1cccc2cc(Cl)c(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)nc12
InChIInChI=1S/C28H23Cl2FN4O2/c1-28(2,37)20-5-3-4-15-10-21(29)25(35-26(15)20)11-18-8-16(6-7-32-18)27(36)34-13-17-9-19-22(30)14-33-24(19)12-23(17)31/h3-10,12,14,33,37H,11,13H2,1-2H3,(H,34,36)
InChIKeyAXMXLGGATOTOGA-UHFFFAOYSA-N
XLogP6.31
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide 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'-[(6-chloro-1H-indol-3-yl)carbonyl]spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one
CID 17757748
1-[(4-chloro-3-quinolyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58241015
(13R,17S)-17-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-6,13-dimethyl-12-oxo-7,11,19-triazatetracyclo[16.3.1.02,10.04,8]docosa-1(22),2(10),3,5,8,18,20-heptaene-5-carboxylic acid
CID 90060510
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-indol-5-yl)methanone
CID 54580228
2-[4-[[5-[[(1S)-1-(6-chloro-3-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 89251903
US10023557, Example 110
CID 118212258
US10023557, Example 123
CID 118212350
US10023557, Example 45
CID 118212391
US10023557, Example 125
CID 118212449
US10023557, Example 126
CID 118212638
US10023557, Example 116
CID 118212685
US10023557, Example 128
CID 118212704

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide (CID 154505227) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide is CC(C)(O)c1cccc2cc(Cl)c(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)nc12.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is AXMXLGGATOTOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O2/c1-28(2,37)20-5-3-4-15-10-21(29)25(35-26(15)20)11-18-8-16(6-7-32-18)27(36)34-13-17-9-19-22(30)14-33-24(19)12-23(17)31/h3-10,12,14,33,37H,11,13H2,1-2H3,(H,34,36).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 537.42 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 154505227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).