(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid

C17H21N3O3 — CID 96557064

IUPAC(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESO=C(C[C@H](CN1CCCC1)C(=O)O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C17H21N3O3/c21-16(9-13(17(22)23)11-20-7-1-2-8-20)19-14-4-3-12-5-6-18-15(12)10-14/h3-6,10,13,18H,1-2,7-9,11H2,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyVBIMAHAFELEWEL-CYBMUJFWSA-N
MW315.37 g/mol
LogP2.29
Rot. Bonds6

About (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid

(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid (PubChem CID 96557064) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
PubChem CID96557064
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
SMILESO=C(C[C@H](CN1CCCC1)C(=O)O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C17H21N3O3/c21-16(9-13(17(22)23)11-20-7-1-2-8-20)19-14-4-3-12-5-6-18-15(12)10-14/h3-6,10,13,18H,1-2,7-9,11H2,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyVBIMAHAFELEWEL-CYBMUJFWSA-N
XLogP2.29
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-4-(1H-indol-6-ylamino)-4-oxobutanoic acid
CID 95860051
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate
CID 110730795
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
2-(1H-indol-6-ylcarbamoyl)cyclohexene-1-carboxylic acid
CID 19058101
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The IUPAC name of (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid (CID 96557064) is (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The canonical SMILES for (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid is O=C(C[C@H](CN1CCCC1)C(=O)O)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
The InChIKey is VBIMAHAFELEWEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-16(9-13(17(22)23)11-20-7-1-2-8-20)19-14-4-3-12-5-6-18-15(12)10-14/h3-6,10,13,18H,1-2,7-9,11H2,(H,19,21)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid?
(2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1H-indol-6-ylamino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 96557064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).