3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide

C27H33FN4O3 — CID 50898456

IUPAC3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(C(=O)N(C)C)cccc21
InChIInChI=1S/C27H33FN4O3/c1-30(2)26(33)20-5-4-6-24-25(20)22(17-32(24)13-14-35-3)27(34)31-11-9-19(10-12-31)21-15-18(16-29)7-8-23(21)28/h4-8,15,17,19H,9-14,16,29H2,1-3H3
InChIKeyRUNCSQJVWARRSP-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.61
Rot. Bonds7

About 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide

3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide (PubChem CID 50898456) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide
PubChem CID50898456
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(C(=O)N(C)C)cccc21
InChIInChI=1S/C27H33FN4O3/c1-30(2)26(33)20-5-4-6-24-25(20)22(17-32(24)13-14-35-3)27(34)31-11-9-19(10-12-31)21-15-18(16-29)7-8-23(21)28/h4-8,15,17,19H,9-14,16,29H2,1-3H3
InChIKeyRUNCSQJVWARRSP-UHFFFAOYSA-N
XLogP3.61
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]oxane-4-carboxamide
CID 67261737
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-fluoro-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]methanone;hydrochloride
CID 87327042
[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-methoxyethyl)indol-2-yl]methanone
CID 163426764
[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-ethoxyethyl)pyrrolo[3,2-c]pyridin-3-yl]methanone
CID 53258776
[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]-[1-(2-pyridin-2-ylethyl)indol-3-yl]methanone
CID 53258378
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
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
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
[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 162316904

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide?
The IUPAC name of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide (CID 50898456) is 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide.
What is the SMILES notation for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide?
The canonical SMILES for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(C(=O)N(C)C)cccc21.
What is the InChIKey of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide?
The InChIKey is RUNCSQJVWARRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-30(2)26(33)20-5-4-6-24-25(20)22(17-32(24)13-14-35-3)27(34)31-11-9-19(10-12-31)21-15-18(16-29)7-8-23(21)28/h4-8,15,17,19H,9-14,16,29H2,1-3H3.
What are the key properties of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide?
3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide is sourced from PubChem (CID 50898456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).