(2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide

C31H27N5O3 — CID 122367407

IUPAC(2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](NC(=O)C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)/t27-/m0/s1
InChIKeyYYJAIURBLXTPFP-MHZLTWQESA-N
MW517.59 g/mol
LogP4.55
Rot. Bonds7

About (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide

(2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide (PubChem CID 122367407) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide
PubChem CID122367407
Molecular FormulaC31H27N5O3
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC Name(2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@@H](NC(=O)C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)/t27-/m0/s1
InChIKeyYYJAIURBLXTPFP-MHZLTWQESA-N
XLogP4.55
TPSA122.64 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide?
The IUPAC name of (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide (CID 122367407) is (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide?
The canonical SMILES for (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide is CNC(=O)[C@@H](NC(=O)C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide?
The InChIKey is YYJAIURBLXTPFP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)/t27-/m0/s1.
What are the key properties of (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide?
(2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide has a molecular weight of 517.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide is sourced from PubChem (CID 122367407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).