[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone

C23H24ClFIN3O2 — CID 88940946

IUPAC[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CI)ccc3F)CC2)c2ccnc(Cl)c21
InChIInChI=1S/C23H24ClFIN3O2/c1-31-11-10-29-14-19(17-4-7-27-22(24)21(17)29)23(30)28-8-5-16(6-9-28)18-12-15(13-26)2-3-20(18)25/h2-4,7,12,14,16H,5-6,8-11,13H2,1H3
InChIKeyGZAUOSXDJNJCGJ-UHFFFAOYSA-N
MW555.82 g/mol
LogP5.43
Rot. Bonds6

About [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone

[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 88940946) has the molecular formula C23H24ClFIN3O2 and a molecular weight of 555.82 g/mol. Its IUPAC name is [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone
PubChem CID88940946
Molecular FormulaC23H24ClFIN3O2
Molecular Weight555.82 g/mol
Exact Mass555.06
IUPAC Name[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CI)ccc3F)CC2)c2ccnc(Cl)c21
InChIInChI=1S/C23H24ClFIN3O2/c1-31-11-10-29-14-19(17-4-7-27-22(24)21(17)29)23(30)28-8-5-16(6-9-28)18-12-15(13-26)2-3-20(18)25/h2-4,7,12,14,16H,5-6,8-11,13H2,1H3
InChIKeyGZAUOSXDJNJCGJ-UHFFFAOYSA-N
XLogP5.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[5,6-dimethoxy-1-(2-methoxyethyl)indol-3-yl]methanone
CID 66973708
2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 174660803
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86666362
[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 162316904
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 46175650
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
CID 53258776
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86671639
3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide
CID 50898456
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone
CID 67256281
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 163426764
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-4-ylethyl)indol-3-yl]methanone
CID 67257983
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
CID 53258372

Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone (CID 88940946) is [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone is COCCn1cc(C(=O)N2CCC(c3cc(CI)ccc3F)CC2)c2ccnc(Cl)c21.
What is the InChIKey of [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is GZAUOSXDJNJCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFIN3O2/c1-31-11-10-29-14-19(17-4-7-27-22(24)21(17)29)23(30)28-8-5-16(6-9-28)18-12-15(13-26)2-3-20(18)25/h2-4,7,12,14,16H,5-6,8-11,13H2,1H3.
What are the key properties of [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone?
[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 555.82 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 88940946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).