N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C32H35N3O4 — CID 77451431

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCn1c(C)c(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c2c(C)ccc(C)c21
InChIInChI=1S/C32H35N3O4/c1-6-35-22(4)25(30-20(2)12-13-21(3)31(30)35)18-29(36)33-26(16-23-10-8-7-9-11-23)32(37)34(5)24-14-15-27-28(17-24)39-19-38-27/h7-15,17,26H,6,16,18-19H2,1-5H3,(H,33,36)
InChIKeyCMRSFXDGSPFNGB-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.25
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 77451431) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID77451431
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCn1c(C)c(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c2c(C)ccc(C)c21
InChIInChI=1S/C32H35N3O4/c1-6-35-22(4)25(30-20(2)12-13-21(3)31(30)35)18-29(36)33-26(16-23-10-8-7-9-11-23)32(37)34(5)24-14-15-27-28(17-24)39-19-38-27/h7-15,17,26H,6,16,18-19H2,1-5H3,(H,33,36)
InChIKeyCMRSFXDGSPFNGB-UHFFFAOYSA-N
XLogP5.25
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-N,3-diphenylpropanamide
CID 71594954
N-(1,3-benzodioxol-5-yl)-N-methyl-2-(methylamino)-3-phenylpropanamide
CID 144835962
(2S)-2-[[2-[1-[2-(dimethylamino)ethyl]-2,4,7-trimethylindol-3-yl]acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
CID 71594860
(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-[[2-(7-ethenyl-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 77451421
(2S)-N-(1,3-benzodioxol-5-yl)-2-formamido-N-methyl-3-phenylpropanamide
CID 118047792
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-5-fluoro-3-(2-hydroxyethyl)-2-methylindol-1-yl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 71594929
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(7-chloro-1-ethyl-2-methylindol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 71594917
(2S)-N-methyl-N,3-diphenyl-2-[[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 71596203
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726
2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol
CID 144506288

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 77451431) is N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is CCn1c(C)c(CC(=O)NC(Cc2ccccc2)C(=O)N(C)c2ccc3c(c2)OCO3)c2c(C)ccc(C)c21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CMRSFXDGSPFNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-6-35-22(4)25(30-20(2)12-13-21(3)31(30)35)18-29(36)33-26(16-23-10-8-7-9-11-23)32(37)34(5)24-14-15-27-28(17-24)39-19-38-27/h7-15,17,26H,6,16,18-19H2,1-5H3,(H,33,36).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 525.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(1-ethyl-2,4,7-trimethylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 77451431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).