[5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate

C31H33N3O5S — CID 87746134

IUPAC[5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(C(=O)CCCCOS(C)(=O)=O)c2)c2ccccc2N1
InChIInChI=1S/C31H33N3O5S/c1-21-15-17-34(29-8-4-3-7-28(29)33-21)31(36)24-10-12-25(22-11-13-27-23(19-22)14-16-32-27)26(20-24)30(35)9-5-6-18-39-40(2,37)38/h3-4,7-8,10-14,16,19-21,32-33H,5-6,9,15,17-18H2,1-2H3/t21-/m0/s1
InChIKeyKVQRYLJCKZGXSM-NRFANRHFSA-N
MW559.69 g/mol
LogP6.01
Rot. Bonds9

About [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate

[5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate (PubChem CID 87746134) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate.

Molecular Properties

Compound Name[5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate
PubChem CID87746134
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC Name[5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(C(=O)CCCCOS(C)(=O)=O)c2)c2ccccc2N1
InChIInChI=1S/C31H33N3O5S/c1-21-15-17-34(29-8-4-3-7-28(29)33-21)31(36)24-10-12-25(22-11-13-27-23(19-22)14-16-32-27)26(20-24)30(35)9-5-6-18-39-40(2,37)38/h3-4,7-8,10-14,16,19-21,32-33H,5-6,9,15,17-18H2,1-2H3/t21-/m0/s1
InChIKeyKVQRYLJCKZGXSM-NRFANRHFSA-N
XLogP6.01
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate?
The IUPAC name of [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate (CID 87746134) is [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate.
What is the SMILES notation for [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate?
The canonical SMILES for [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate is C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(C(=O)CCCCOS(C)(=O)=O)c2)c2ccccc2N1.
What is the InChIKey of [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate?
The InChIKey is KVQRYLJCKZGXSM-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-21-15-17-34(29-8-4-3-7-28(29)33-21)31(36)24-10-12-25(22-11-13-27-23(19-22)14-16-32-27)26(20-24)30(35)9-5-6-18-39-40(2,37)38/h3-4,7-8,10-14,16,19-21,32-33H,5-6,9,15,17-18H2,1-2H3/t21-/m0/s1.
What are the key properties of [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate?
[5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate has a molecular weight of 559.69 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]-5-oxopentyl] methanesulfonate is sourced from PubChem (CID 87746134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).