3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate

C29H28BrN3O3 — CID 69237700

IUPAC3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(C(=O)OCCCBr)c2)c2ccccc2N1
InChIInChI=1S/C29H28BrN3O3/c1-19-12-15-33(27-6-3-2-5-26(27)32-19)28(34)22-7-9-23(24(18-22)29(35)36-16-4-13-30)20-8-10-25-21(17-20)11-14-31-25/h2-3,5-11,14,17-19,31-32H,4,12-13,15-16H2,1H3/t19-/m0/s1
InChIKeyIISFYHWNAXJNIP-IBGZPJMESA-N
MW546.47 g/mol
LogP6.63
Rot. Bonds6

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

3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate (PubChem CID 69237700) has the molecular formula C29H28BrN3O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate.

Molecular Properties

Compound Name3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate
PubChem CID69237700
Molecular FormulaC29H28BrN3O3
Molecular Weight546.47 g/mol
Exact Mass545.13
IUPAC Name3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(C(=O)OCCCBr)c2)c2ccccc2N1
InChIInChI=1S/C29H28BrN3O3/c1-19-12-15-33(27-6-3-2-5-26(27)32-19)28(34)22-7-9-23(24(18-22)29(35)36-16-4-13-30)20-8-10-25-21(17-20)11-14-31-25/h2-3,5-11,14,17-19,31-32H,4,12-13,15-16H2,1H3/t19-/m0/s1
InChIKeyIISFYHWNAXJNIP-IBGZPJMESA-N
XLogP6.63
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?
The IUPAC name of 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate (CID 69237700) is 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate.
What is the SMILES notation for 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?
The canonical SMILES for 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate is C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(C(=O)OCCCBr)c2)c2ccccc2N1.
What is the InChIKey of 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?
The InChIKey is IISFYHWNAXJNIP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H28BrN3O3/c1-19-12-15-33(27-6-3-2-5-26(27)32-19)28(34)22-7-9-23(24(18-22)29(35)36-16-4-13-30)20-8-10-25-21(17-20)11-14-31-25/h2-3,5-11,14,17-19,31-32H,4,12-13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate?
3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate has a molecular weight of 546.47 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate is sourced from PubChem (CID 69237700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).