[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone

C30H33FN4O2 — CID 53258508

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(-c3cncc(C)c3)cccc21
InChIInChI=1S/C30H33FN4O2/c1-20-14-23(18-33-17-20)24-4-3-5-28-29(24)26(19-35(28)12-13-37-2)30(36)34-10-8-22(9-11-34)25-15-21(16-32)6-7-27(25)31/h3-7,14-15,17-19,22H,8-13,16,32H2,1-2H3
InChIKeyFVUZWVFTFJGTQY-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.28
Rot. Bonds7

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone (PubChem CID 53258508) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone
PubChem CID53258508
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(-c3cncc(C)c3)cccc21
InChIInChI=1S/C30H33FN4O2/c1-20-14-23(18-33-17-20)24-4-3-5-28-29(24)26(19-35(28)12-13-37-2)30(36)34-10-8-22(9-11-34)25-15-21(16-32)6-7-27(25)31/h3-7,14-15,17-19,22H,8-13,16,32H2,1-2H3
InChIKeyFVUZWVFTFJGTQY-UHFFFAOYSA-N
XLogP5.28
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

Jwh-200
CID 10045570
(1-(2-Morpholin-4-ylethyl)indol-3-yl)-4-methylnaphthalen-1-ylmethanone
CID 10250276
N-(Naphthalen-1-yl)-1-pentyl-1H-indole-3-carboxamide
CID 54752945
Mdmb-chmica
CID 125181404
Elsubrutinib
CID 117773770
5-Fluoro-AMB-PICA
CID 119058037
3-fluoro-5-(morpholin-4-yl)-N-(3-(2-(pyridin-4-yl)ethyl)-1H-indol-5-yl)benzamide
CID 5326868
3-fluoro-5-morpholin-4-yl-N-(1-(2-pyridin-4-ylethyl)-1H-indol-6-yl)benzamide
CID 5326869
Mmb-chmica
CID 125181392
methyl 2-(1-(cyclohexylmethyl)-1H-indole-3-carboxamido)-3,3-dimethylbutanoate
CID 129844472
3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide
CID 5326870
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone (CID 53258508) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(-c3cncc(C)c3)cccc21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
The InChIKey is FVUZWVFTFJGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-20-14-23(18-33-17-20)24-4-3-5-28-29(24)26(19-35(28)12-13-37-2)30(36)34-10-8-22(9-11-34)25-15-21(16-32)6-7-27(25)31/h3-7,14-15,17-19,22H,8-13,16,32H2,1-2H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone has a molecular weight of 500.62 g/mol, XLogP of 5.28, 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-methoxyethyl)-4-(5-methyl-3-pyridinyl)indol-3-yl]methanone is sourced from PubChem (CID 53258508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).