methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate

C27H25N3O5 — CID 10983568

IUPACmethyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C27H25N3O5/c1-35-27(32)24(16-18-8-4-2-5-9-18)28-25(31)15-14-22-21-13-12-20(30(33)34)17-23(21)29-26(22)19-10-6-3-7-11-19/h2-13,17,24,29H,14-16H2,1H3,(H,28,31)
InChIKeyBUNNUXALBNLQGS-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.58
Rot. Bonds9

About methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate

methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 10983568) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
PubChem CID10983568
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Namemethyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C27H25N3O5/c1-35-27(32)24(16-18-8-4-2-5-9-18)28-25(31)15-14-22-21-13-12-20(30(33)34)17-23(21)29-26(22)19-10-6-3-7-11-19/h2-13,17,24,29H,14-16H2,1H3,(H,28,31)
InChIKeyBUNNUXALBNLQGS-UHFFFAOYSA-N
XLogP4.58
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-phenylpropanoate
CID 51072879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate (CID 10983568) is methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is BUNNUXALBNLQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-35-27(32)24(16-18-8-4-2-5-9-18)28-25(31)15-14-22-21-13-12-20(30(33)34)17-23(21)29-26(22)19-10-6-3-7-11-19/h2-13,17,24,29H,14-16H2,1H3,(H,28,31).
What are the key properties of methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate?
methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 471.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 10983568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).