methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate

C27H28N4O3 — CID 24951343

IUPACmethyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C
InChIInChI=1S/C27H28N4O3/c1-27(2)30-15-22-19(18-9-5-7-11-21(18)29-22)13-23(30)25(32)31(27)24(26(33)34-3)12-16-14-28-20-10-6-4-8-17(16)20/h4-11,14,23-24,28-29H,12-13,15H2,1-3H3/t23-,24-/m0/s1
InChIKeySCMABAHJWYEBRS-ZEQRLZLVSA-N
MW456.55 g/mol
LogP3.74
Rot. Bonds4

About methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate (PubChem CID 24951343) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate
PubChem CID24951343
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namemethyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C
InChIInChI=1S/C27H28N4O3/c1-27(2)30-15-22-19(18-9-5-7-11-21(18)29-22)13-23(30)25(32)31(27)24(26(33)34-3)12-16-14-28-20-10-6-4-8-17(16)20/h4-11,14,23-24,28-29H,12-13,15H2,1-3H3/t23-,24-/m0/s1
InChIKeySCMABAHJWYEBRS-ZEQRLZLVSA-N
XLogP3.74
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate
CID 24951346
(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid
CID 25050308
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
methyl (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-oxo-2-propan-2-yl-2,3-dihydropyridin-1-yl]propanoate
CID 15011785
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
[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
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
CID 102009011
tert-butyl (3S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53304216
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate (CID 24951343) is methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C.
What is the InChIKey of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate?
The InChIKey is SCMABAHJWYEBRS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2)30-15-22-19(18-9-5-7-11-21(18)29-22)13-23(30)25(32)31(27)24(26(33)34-3)12-16-14-28-20-10-6-4-8-17(16)20/h4-11,14,23-24,28-29H,12-13,15H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate has a molecular weight of 456.55 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 24951343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).