4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine

C20H29FN4 — CID 156732509

IUPAC4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine
SMILESCC1CC=CC(F)C1C1C=c2[nH]c(N)cc2=C(N2CCC[C@H](N)C2)C1
InChIInChI=1S/C20H29FN4/c1-12-4-2-6-16(21)20(12)13-8-17-15(10-19(23)24-17)18(9-13)25-7-3-5-14(22)11-25/h2,6,8,10,12-14,16,20,24H,3-5,7,9,11,22-23H2,1H3/t12?,13?,14-,16?,20?/m0/s1
InChIKeyXRJFZQPKCHUQKI-CEIAKLMWSA-N
MW344.48 g/mol
LogP1.48
Rot. Bonds2

About 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine

4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine (PubChem CID 156732509) has the molecular formula C20H29FN4 and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine
PubChem CID156732509
Molecular FormulaC20H29FN4
Molecular Weight344.48 g/mol
Exact Mass344.24
IUPAC Name4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine
SMILESCC1CC=CC(F)C1C1C=c2[nH]c(N)cc2=C(N2CCC[C@H](N)C2)C1
InChIInChI=1S/C20H29FN4/c1-12-4-2-6-16(21)20(12)13-8-17-15(10-19(23)24-17)18(9-13)25-7-3-5-14(22)11-25/h2,6,8,10,12-14,16,20,24H,3-5,7,9,11,22-23H2,1H3/t12?,13?,14-,16?,20?/m0/s1
InChIKeyXRJFZQPKCHUQKI-CEIAKLMWSA-N
XLogP1.48
TPSA71.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine?
The IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine (CID 156732509) is 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine.
What is the SMILES notation for 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine?
The canonical SMILES for 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine is CC1CC=CC(F)C1C1C=c2[nH]c(N)cc2=C(N2CCC[C@H](N)C2)C1.
What is the InChIKey of 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine?
The InChIKey is XRJFZQPKCHUQKI-CEIAKLMWSA-N. The full InChI is InChI=1S/C20H29FN4/c1-12-4-2-6-16(21)20(12)13-8-17-15(10-19(23)24-17)18(9-13)25-7-3-5-14(22)11-25/h2,6,8,10,12-14,16,20,24H,3-5,7,9,11,22-23H2,1H3/t12?,13?,14-,16?,20?/m0/s1.
What are the key properties of 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine?
4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine has a molecular weight of 344.48 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine is sourced from PubChem (CID 156732509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).