(2R)-2-(1-benzylindol-3-yl)butanedioic acid

C19H17NO4 — CID 802057

IUPAC(2R)-2-(1-benzylindol-3-yl)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO4/c21-18(22)10-15(19(23)24)16-12-20(11-13-6-2-1-3-7-13)17-9-5-4-8-14(16)17/h1-9,12,15H,10-11H2,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyHBQIJLDPXWEWFR-OAHLLOKOSA-N
MW323.35 g/mol
LogP3.33
Rot. Bonds6

About (2R)-2-(1-benzylindol-3-yl)butanedioic acid

(2R)-2-(1-benzylindol-3-yl)butanedioic acid (PubChem CID 802057) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-2-(1-benzylindol-3-yl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzylindol-3-yl)butanedioic acid
PubChem CID802057
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2R)-2-(1-benzylindol-3-yl)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO4/c21-18(22)10-15(19(23)24)16-12-20(11-13-6-2-1-3-7-13)17-9-5-4-8-14(16)17/h1-9,12,15H,10-11H2,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyHBQIJLDPXWEWFR-OAHLLOKOSA-N
XLogP3.33
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-ethylindol-3-yl)butanedioic acid
CID 1096245
2-(1-benzylindol-3-yl)-2-chloroacetaldehyde
CID 19860541
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
3-(1-benzylindol-3-yl)-4-phenyl-N-propan-2-ylbutanamide
CID 42777986
N-benzyl-3-(1-benzylindol-3-yl)-4,4-dimethylpentanamide
CID 83279529
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904
1-benzyl-3-[1-(1-benzylindol-3-yl)butyl]indole
CID 22019299
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
N-[(R)-(1-benzylindol-3-yl)-(4-fluorophenyl)methyl]benzamide
CID 102319703
N-benzyl-3-(1-benzylindol-3-yl)-3-(2-methoxyphenyl)propanamide
CID 83285550
2-[(1-benzylindole-3-carbonyl)amino]propanediamide
CID 31404077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzylindol-3-yl)butanedioic acid?
The IUPAC name of (2R)-2-(1-benzylindol-3-yl)butanedioic acid (CID 802057) is (2R)-2-(1-benzylindol-3-yl)butanedioic acid.
What is the SMILES notation for (2R)-2-(1-benzylindol-3-yl)butanedioic acid?
The canonical SMILES for (2R)-2-(1-benzylindol-3-yl)butanedioic acid is O=C(O)C[C@@H](C(=O)O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (2R)-2-(1-benzylindol-3-yl)butanedioic acid?
The InChIKey is HBQIJLDPXWEWFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17NO4/c21-18(22)10-15(19(23)24)16-12-20(11-13-6-2-1-3-7-13)17-9-5-4-8-14(16)17/h1-9,12,15H,10-11H2,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(1-benzylindol-3-yl)butanedioic acid?
(2R)-2-(1-benzylindol-3-yl)butanedioic acid has a molecular weight of 323.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzylindol-3-yl)butanedioic acid is sourced from PubChem (CID 802057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).