methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate

C21H19N3O3 — CID 10959370

IUPACmethyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/c2ccccc2NC(=O)N[C@H]1Cc1cc2ccccc2[nH]1
InChIInChI=1S/C21H19N3O3/c1-27-20(25)12-16-15-7-3-5-9-18(15)23-21(26)24-19(16)11-14-10-13-6-2-4-8-17(13)22-14/h2-10,12,19,22H,11H2,1H3,(H2,23,24,26)/b16-12-/t19-/m0/s1
InChIKeyBVHZWSQUJVDURA-UIRWJGRMSA-N
MW361.40 g/mol
LogP3.47
Rot. Bonds3

About methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate

methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate (PubChem CID 10959370) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate
PubChem CID10959370
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/c2ccccc2NC(=O)N[C@H]1Cc1cc2ccccc2[nH]1
InChIInChI=1S/C21H19N3O3/c1-27-20(25)12-16-15-7-3-5-9-18(15)23-21(26)24-19(16)11-14-10-13-6-2-4-8-17(13)22-14/h2-10,12,19,22H,11H2,1H3,(H2,23,24,26)/b16-12-/t19-/m0/s1
InChIKeyBVHZWSQUJVDURA-UIRWJGRMSA-N
XLogP3.47
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate (CID 10959370) is methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate is COC(=O)/C=C1/c2ccccc2NC(=O)N[C@H]1Cc1cc2ccccc2[nH]1.
What is the InChIKey of methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate?
The InChIKey is BVHZWSQUJVDURA-UIRWJGRMSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-20(25)12-16-15-7-3-5-9-18(15)23-21(26)24-19(16)11-14-10-13-6-2-4-8-17(13)22-14/h2-10,12,19,22H,11H2,1H3,(H2,23,24,26)/b16-12-/t19-/m0/s1.
What are the key properties of methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate?
methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate has a molecular weight of 361.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4S)-4-(1H-indol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-1,3-benzodiazepin-5-ylidene]acetate is sourced from PubChem (CID 10959370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).