N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane

C31H31ClFN5O2 — CID 145222353

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
SMILESCC.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCOCC4)cc3c2)c1
InChIInChI=1S/C29H25ClFN5O2.C2H6/c30-25-17-34-28-14-26(31)21(13-24(25)28)15-35-29(37)19-3-4-32-22(11-19)10-18-1-2-27-20(9-18)12-23(16-33-27)36-5-7-38-8-6-36;1-2/h1-4,9,11-14,16-17,34H,5-8,10,15H2,(H,35,37);1-2H3
InChIKeyWIUKAZUGOWSMGZ-UHFFFAOYSA-N
MW560.07 g/mol
LogP6.29
Rot. Bonds6

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane (PubChem CID 145222353) has the molecular formula C31H31ClFN5O2 and a molecular weight of 560.07 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
PubChem CID145222353
Molecular FormulaC31H31ClFN5O2
Molecular Weight560.07 g/mol
Exact Mass559.22
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
SMILESCC.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCOCC4)cc3c2)c1
InChIInChI=1S/C29H25ClFN5O2.C2H6/c30-25-17-34-28-14-26(31)21(13-24(25)28)15-35-29(37)19-3-4-32-22(11-19)10-18-1-2-27-20(9-18)12-23(16-33-27)36-5-7-38-8-6-36;1-2/h1-4,9,11-14,16-17,34H,5-8,10,15H2,(H,35,37);1-2H3
InChIKeyWIUKAZUGOWSMGZ-UHFFFAOYSA-N
XLogP6.29
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.07
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)-ethyl]-1H-indol-5-yl]morpholin-4-ylmethanone
CID 9936150
{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-3-yl-butylamino)-ethyl]-1H-indol-5-yl}-morpholin-4-yl-methanone
CID 44293651
1-[4-[4-[4-[2-(3-fluorophenyl)-6-(1H-indol-5-yl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798388
1-[4-[4-[4-[2-(4-fluorophenyl)-6-(1H-indol-5-yl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798389
2-(3-chlorophenyl)-8-(morpholin-4-ylmethyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604266
US20240018122, Example 4
CID 168072526
N-({7-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
CID 42323702
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 118720660
3-(3-chloro-4-(morpholinomethyl)phenyl)-7-(pyridin-3-yl)-9H-carbazole-1-carboxamide
CID 66604751
3-(6-chloro-3-pyridinyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 86767073
7-(2-(morpholine-4-carbonyl)quinolin-8-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 89782250
2-[3-(4-Chloro-3-pyridinyl)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 89784029

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane (CID 145222353) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane is CC.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCOCC4)cc3c2)c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
The InChIKey is WIUKAZUGOWSMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O2.C2H6/c30-25-17-34-28-14-26(31)21(13-24(25)28)15-35-29(37)19-3-4-32-22(11-19)10-18-1-2-27-20(9-18)12-23(16-33-27)36-5-7-38-8-6-36;1-2/h1-4,9,11-14,16-17,34H,5-8,10,15H2,(H,35,37);1-2H3.
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane has a molecular weight of 560.07 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-morpholin-4-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane is sourced from PubChem (CID 145222353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).