N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C30H29N3O4 — CID 77451421

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESC=Cc1cccc2c(CC(=O)NC(Cc3ccccc3)C(=O)N(C)c3ccc4c(c3)OCO4)c(C)[nH]c12
InChIInChI=1S/C30H29N3O4/c1-4-21-11-8-12-23-24(19(2)31-29(21)23)17-28(34)32-25(15-20-9-6-5-7-10-20)30(35)33(3)22-13-14-26-27(16-22)37-18-36-26/h4-14,16,25,31H,1,15,17-18H2,2-3H3,(H,32,34)
InChIKeyKYSIRDICBFGCOF-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.78
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 77451421) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID77451421
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESC=Cc1cccc2c(CC(=O)NC(Cc3ccccc3)C(=O)N(C)c3ccc4c(c3)OCO4)c(C)[nH]c12
InChIInChI=1S/C30H29N3O4/c1-4-21-11-8-12-23-24(19(2)31-29(21)23)17-28(34)32-25(15-20-9-6-5-7-10-20)30(35)33(3)22-13-14-26-27(16-22)37-18-36-26/h4-14,16,25,31H,1,15,17-18H2,2-3H3,(H,32,34)
InChIKeyKYSIRDICBFGCOF-UHFFFAOYSA-N
XLogP4.78
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
(2S)-N-methyl-N,3-diphenyl-2-[[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 71596203
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 77451431
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(2S)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenyl-N-pyridin-3-ylpropanamide
CID 162661530
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[5-ethyl-4-(2-hydroxyethyl)-3-methylpyrazol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 71503388
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
N-methyl-N-(4-methylphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]-3-phenylpropanamide
CID 162471130
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(3-phenylpropylsulfonylamino)methyl]amino]-N-methyl-3-phenylpropanamide
CID 135264900
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 77451421) is N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is C=Cc1cccc2c(CC(=O)NC(Cc3ccccc3)C(=O)N(C)c3ccc4c(c3)OCO4)c(C)[nH]c12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is KYSIRDICBFGCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-4-21-11-8-12-23-24(19(2)31-29(21)23)17-28(34)32-25(15-20-9-6-5-7-10-20)30(35)33(3)22-13-14-26-27(16-22)37-18-36-26/h4-14,16,25,31H,1,15,17-18H2,2-3H3,(H,32,34).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 495.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 77451421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).