benzyl (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]-2-(1H-indol-3-yl)acetate

C32H30N4O3 — CID 46228608

IUPACbenzyl (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]-2-(1H-indol-3-yl)acetate
SMILESCC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@H](C(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C32H30N4O3/c1-32(2)35-18-27-23(21-12-7-9-15-26(21)34-27)16-28(35)30(37)36(32)29(24-17-33-25-14-8-6-13-22(24)25)31(38)39-19-20-10-4-3-5-11-20/h3-15,17,28-29,33-34H,16,18-19H2,1-2H3/t28-,29-/m0/s1
InChIKeyKNVJAGUJUHKNPD-VMPREFPWSA-N
MW518.62 g/mol
LogP5.44
Rot. Bonds5

About benzyl (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]-2-(1H-indol-3-yl)acetate

benzyl (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]-2-(1H-indol-3-yl)acetate (PubChem CID 46228608) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is benzyl (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]-2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Namebenzyl (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]-2-(1H-indol-3-yl)acetate
PubChem CID46228608
Molecular FormulaC32H30N4O3
Molecular Weight518.62 g/mol
Exact Mass518.23
IUPAC Namebenzyl (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]-2-(1H-indol-3-yl)acetate
SMILESCC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@H](C(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C32H30N4O3/c1-32(2)35-18-27-23(21-12-7-9-15-26(21)34-27)16-28(35)30(37)36(32)29(24-17-33-25-14-8-6-13-22(24)25)31(38)39-19-20-10-4-3-5-11-20/h3-15,17,28-29,33-34H,16,18-19H2,1-2H3/t28-,29-/m0/s1
InChIKeyKNVJAGUJUHKNPD-VMPREFPWSA-N
XLogP5.44
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (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]-2-(1H-indol-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (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]-2-(1H-indol-3-yl)acetate?
The IUPAC name of benzyl (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]-2-(1H-indol-3-yl)acetate (CID 46228608) is benzyl (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]-2-(1H-indol-3-yl)acetate.
What is the SMILES notation for benzyl (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]-2-(1H-indol-3-yl)acetate?
The canonical SMILES for benzyl (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]-2-(1H-indol-3-yl)acetate is CC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@H](C(=O)OCc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of benzyl (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]-2-(1H-indol-3-yl)acetate?
The InChIKey is KNVJAGUJUHKNPD-VMPREFPWSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-32(2)35-18-27-23(21-12-7-9-15-26(21)34-27)16-28(35)30(37)36(32)29(24-17-33-25-14-8-6-13-22(24)25)31(38)39-19-20-10-4-3-5-11-20/h3-15,17,28-29,33-34H,16,18-19H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of benzyl (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]-2-(1H-indol-3-yl)acetate?
benzyl (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]-2-(1H-indol-3-yl)acetate has a molecular weight of 518.62 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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]-2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 46228608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).