methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate

C22H21N3O3 — CID 174588214

IUPACmethyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate
SMILESCC[C@H](C(=O)OC)C(=O)N(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O3/c1-3-14(22(27)28-2)21(26)25(19-12-23-17-10-6-4-8-15(17)19)20-13-24-18-11-7-5-9-16(18)20/h4-14,23-24H,3H2,1-2H3/t14-/m0/s1
InChIKeyJNOFZPIIVMGKID-AWEZNQCLSA-N
MW375.43 g/mol
LogP4.51
Rot. Bonds5

About methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate

methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate (PubChem CID 174588214) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate
PubChem CID174588214
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate
SMILESCC[C@H](C(=O)OC)C(=O)N(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O3/c1-3-14(22(27)28-2)21(26)25(19-12-23-17-10-6-4-8-15(17)19)20-13-24-18-11-7-5-9-16(18)20/h4-14,23-24H,3H2,1-2H3/t14-/m0/s1
InChIKeyJNOFZPIIVMGKID-AWEZNQCLSA-N
XLogP4.51
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(1H-indol-3-yl)urea
CID 57486091
methyl 2-[(1H-indol-3-ylamino)methyl]butanoate
CID 115252999
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
2-(ethylamino)-N-(1H-indol-3-yl)-N-methylacetamide
CID 115157790
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
2-cyano-N-(1H-indol-3-yl)-N,3-dimethylbutanamide
CID 115188570
2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid
CID 160676695
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate?
The IUPAC name of methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate (CID 174588214) is methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate?
The canonical SMILES for methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate is CC[C@H](C(=O)OC)C(=O)N(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate?
The InChIKey is JNOFZPIIVMGKID-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-14(22(27)28-2)21(26)25(19-12-23-17-10-6-4-8-15(17)19)20-13-24-18-11-7-5-9-16(18)20/h4-14,23-24H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate?
methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate has a molecular weight of 375.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate is sourced from PubChem (CID 174588214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).