(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C34H25Cl2N3O5 — CID 30055

IUPAC(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC1N=C(c3ccccc3)c3cc(Cl)ccc3NC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H25Cl2N3O5/c1-19-25(26-17-24(43-2)13-15-29(26)39(19)34(42)21-8-10-22(35)11-9-21)18-30(40)44-33-32(41)37-28-14-12-23(36)16-27(28)31(38-33)20-6-4-3-5-7-20/h3-17,33H,18H2,1-2H3,(H,37,41)
InChIKeyVEGWNMVXUGECFJ-UHFFFAOYSA-N
MW626.50 g/mol
LogP6.86
Rot. Bonds6

About (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 30055) has the molecular formula C34H25Cl2N3O5 and a molecular weight of 626.50 g/mol. Its IUPAC name is (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID30055
Molecular FormulaC34H25Cl2N3O5
Molecular Weight626.50 g/mol
Exact Mass625.12
IUPAC Name(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC1N=C(c3ccccc3)c3cc(Cl)ccc3NC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H25Cl2N3O5/c1-19-25(26-17-24(43-2)13-15-29(26)39(19)34(42)21-8-10-22(35)11-9-21)18-30(40)44-33-32(41)37-28-14-12-23(36)16-27(28)31(38-33)20-6-4-3-5-7-20/h3-17,33H,18H2,1-2H3,(H,37,41)
InChIKeyVEGWNMVXUGECFJ-UHFFFAOYSA-N
XLogP6.86
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.50
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
4-[[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
CID 644114
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
1H-pyrazol-5-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 54163772
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 13307220
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
(3R,4R,5R,6R)-6-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46781959
N-(benzenesulfonyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 166450342
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
dicopper;tetrakis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(pyridine)
CID 11983167

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 30055) is (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OC1N=C(c3ccccc3)c3cc(Cl)ccc3NC1=O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is VEGWNMVXUGECFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl2N3O5/c1-19-25(26-17-24(43-2)13-15-29(26)39(19)34(42)21-8-10-22(35)11-9-21)18-30(40)44-33-32(41)37-28-14-12-23(36)16-27(28)31(38-33)20-6-4-3-5-7-20/h3-17,33H,18H2,1-2H3,(H,37,41).
What are the key properties of (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 626.50 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 30055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).