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

C25H28N4O4 — CID 6539882

IUPACmethyl 2-[(2R)-4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Nc2ccc(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/t21-/m1/s1
InChIKeySMHQHIYGXNMNCE-OAQYLSRUSA-N
MW448.52 g/mol
LogP2.77
Rot. Bonds5

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

methyl 2-[(2R)-4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 6539882) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-[(2R)-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-[(2R)-4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID6539882
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethyl 2-[(2R)-4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Nc2ccc(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/t21-/m1/s1
InChIKeySMHQHIYGXNMNCE-OAQYLSRUSA-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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Related Compounds

2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
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Indolyl quinolinone deriv. 12
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2-[4-[(Dimethylamino)methyl]phenyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 9797108
3-((Acetyl-Methyl-Amino)-Methyl)-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide
CID 447018
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]indole-2-carboxamide
CID 58355366
Idn-1965
CID 9802179
methyl 2-(4-methyl-7-{methyl[(1-methyl-1H-indol-2-yl)methyl]carbamoyl}-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetate
CID 6539881
N,4-dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carboxamide
CID 6539884
Methyl trans-4-(1-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-1H-indole-2-carboxamido)cyclohexane1-carboxylate (29)
CID 124155041
trans-Methyl 4-(1-(2-(ethyl(3-ethylphenyl)amino)-2-oxoethyl)-1H-indole-2-carboxamido)cyclohexane-1-carboxylate
CID 124155123
ethyl 1-[(5-methyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxylate
CID 4986202
ethyl 4-[(5-methyl-1H-indol-2-yl)carbonyl]piperazine-1-carboxylate
CID 7326186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-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-[(2R)-4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 6539882) is methyl 2-[(2R)-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-[(2R)-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-[(2R)-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)C[C@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O.
What is the InChIKey of methyl 2-[(2R)-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-OAQYLSRUSA-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/t21-/m1/s1.
What are the key properties of methyl 2-[(2R)-4-methyl-7-[methyl-[(1-methylindol-2-yl)methyl]carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
methyl 2-[(2R)-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-[(2R)-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 6539882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).