methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C25H28N4O4 — CID 6539881

IUPACmethyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O
InChIInChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3
InChIKeySMHQHIYGXNMNCE-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.77
Rot. Bonds5

About methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 6539881) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID6539881
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O
InChIInChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3
InChIKeySMHQHIYGXNMNCE-UHFFFAOYSA-N
XLogP2.77
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 6539881) is methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is COC(=O)CC1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O.
What is the InChIKey of methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The InChIKey is SMHQHIYGXNMNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3.
What are the key properties of methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 448.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 6539881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).