(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid

C19H25N3O3 — CID 51721379

IUPAC(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCCC3)c2c1
InChIInChI=1S/C19H25N3O3/c1-12(2)18(23)21-13-6-7-16-14(10-13)15(11-20-16)17(19(24)25)22-8-4-3-5-9-22/h6-7,10-12,17,20H,3-5,8-9H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeySEUQLFWQVRYZLW-KRWDZBQOSA-N
MW343.43 g/mol
LogP3.37
Rot. Bonds5

About (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid

(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid (PubChem CID 51721379) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
PubChem CID51721379
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCCC3)c2c1
InChIInChI=1S/C19H25N3O3/c1-12(2)18(23)21-13-6-7-16-14(10-13)15(11-20-16)17(19(24)25)22-8-4-3-5-9-22/h6-7,10-12,17,20H,3-5,8-9H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeySEUQLFWQVRYZLW-KRWDZBQOSA-N
XLogP3.37
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720090
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 75117852
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid?
The IUPAC name of (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid (CID 51721379) is (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid.
What is the SMILES notation for (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid?
The canonical SMILES for (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid is CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCCC3)c2c1.
What is the InChIKey of (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid?
The InChIKey is SEUQLFWQVRYZLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12(2)18(23)21-13-6-7-16-14(10-13)15(11-20-16)17(19(24)25)22-8-4-3-5-9-22/h6-7,10-12,17,20H,3-5,8-9H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid?
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid has a molecular weight of 343.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid is sourced from PubChem (CID 51721379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).