[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone

C24H29FN4O2 — CID 53258776

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
SMILESCCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2cnccc21
InChIInChI=1S/C24H29FN4O2/c1-2-31-12-11-29-16-21(20-15-27-8-5-23(20)29)24(30)28-9-6-18(7-10-28)19-13-17(14-26)3-4-22(19)25/h3-5,8,13,15-16,18H,2,6-7,9-12,14,26H2,1H3
InChIKeyZCKNEGWDEQJDQN-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.69
Rot. Bonds7

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone (PubChem CID 53258776) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
PubChem CID53258776
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
SMILESCCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2cnccc21
InChIInChI=1S/C24H29FN4O2/c1-2-31-12-11-29-16-21(20-15-27-8-5-23(20)29)24(30)28-9-6-18(7-10-28)19-13-17(14-26)3-4-22(19)25/h3-5,8,13,15-16,18H,2,6-7,9-12,14,26H2,1H3
InChIKeyZCKNEGWDEQJDQN-UHFFFAOYSA-N
XLogP3.69
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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]-[5,6-dimethoxy-1-(2-methoxyethyl)indol-3-yl]methanone
CID 66973708
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-phenylethyl)indol-3-yl]methanone
CID 67255402
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)indol-3-yl]methanone
CID 53258378
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
CID 87327042
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-(1-phenylethyl)indol-3-yl]methanone
CID 172751087
N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide
CID 67261737
[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone
CID 88940946
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[7-methyl-1-(3-phenylpropyl)indol-3-yl]methanone
CID 53258372
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
CID 163426764

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone (CID 53258776) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone is CCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2cnccc21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
The InChIKey is ZCKNEGWDEQJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-2-31-12-11-29-16-21(20-15-27-8-5-23(20)29)24(30)28-9-6-18(7-10-28)19-13-17(14-26)3-4-22(19)25/h3-5,8,13,15-16,18H,2,6-7,9-12,14,26H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone has a molecular weight of 424.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone is sourced from PubChem (CID 53258776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).