N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

C26H25F3N4O2 — CID 162622552

IUPACN-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1-c1cccc(C(F)(F)F)c1.c1ccc2c(CCNCC3CC3)c[nH]c2c1
InChIInChI=1S/C14H18N2.C12H7F3N2O2/c1-2-4-14-13(3-1)12(10-16-14)7-8-15-9-11-5-6-11;13-12(14,15)8-3-1-2-7(6-8)9-10(11(18)19)17-5-4-16-9/h1-4,10-11,15-16H,5-9H2;1-6H,(H,18,19)
InChIKeyRZKUSJDSMDTWNC-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.57
Rot. Bonds7

About N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 162622552) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID162622552
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC NameN-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1-c1cccc(C(F)(F)F)c1.c1ccc2c(CCNCC3CC3)c[nH]c2c1
InChIInChI=1S/C14H18N2.C12H7F3N2O2/c1-2-4-14-13(3-1)12(10-16-14)7-8-15-9-11-5-6-11;13-12(14,15)8-3-1-2-7(6-8)9-10(11(18)19)17-5-4-16-9/h1-4,10-11,15-16H,5-9H2;1-6H,(H,18,19)
InChIKeyRZKUSJDSMDTWNC-UHFFFAOYSA-N
XLogP5.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)pyrazine-2-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide
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1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
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CID 4807104
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 62065957
N-[2-(1H-indol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 61258585
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]ethanamine
CID 67232901
N-[2-(cyclohexylmethylamino)ethyl]-3-(1H-indol-3-yl)propanamide
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2-[2-(1H-indol-3-yl)ethylamino]-6-(trifluoromethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (CID 162622552) is N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1-c1cccc(C(F)(F)F)c1.c1ccc2c(CCNCC3CC3)c[nH]c2c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is RZKUSJDSMDTWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C12H7F3N2O2/c1-2-4-14-13(3-1)12(10-16-14)7-8-15-9-11-5-6-11;13-12(14,15)8-3-1-2-7(6-8)9-10(11(18)19)17-5-4-16-9/h1-4,10-11,15-16H,5-9H2;1-6H,(H,18,19).
What are the key properties of N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 162622552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).