(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide

C33H30N2O3 — CID 93119964

IUPAC(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
SMILESCCn1cc([C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C33H30N2O3/c1-2-35-21-28(26-15-9-10-16-29(26)35)27(25-17-18-30-31(19-25)38-22-37-30)20-32(36)34-33(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-19,21,27,33H,2,20,22H2,1H3,(H,34,36)/t27-/m0/s1
InChIKeyXDVSFVUSGIHONO-MHZLTWQESA-N
MW502.61 g/mol
LogP6.82
Rot. Bonds8

About (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide

(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide (PubChem CID 93119964) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
PubChem CID93119964
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
SMILESCCn1cc([C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C33H30N2O3/c1-2-35-21-28(26-15-9-10-16-29(26)35)27(25-17-18-30-31(19-25)38-22-37-30)20-32(36)34-33(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-19,21,27,33H,2,20,22H2,1H3,(H,34,36)/t27-/m0/s1
InChIKeyXDVSFVUSGIHONO-MHZLTWQESA-N
XLogP6.82
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
CID 93119937
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
CID 98425726
3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42801315
N-(1,2-diphenylethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
CID 42801280
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethylindol-3-yl)sulfanylacetamide
CID 5070966
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122572
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 93122604
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide?
The IUPAC name of (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide (CID 93119964) is (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide.
What is the SMILES notation for (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide?
The canonical SMILES for (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide is CCn1cc([C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide?
The InChIKey is XDVSFVUSGIHONO-MHZLTWQESA-N. The full InChI is InChI=1S/C33H30N2O3/c1-2-35-21-28(26-15-9-10-16-29(26)35)27(25-17-18-30-31(19-25)38-22-37-30)20-32(36)34-33(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-19,21,27,33H,2,20,22H2,1H3,(H,34,36)/t27-/m0/s1.
What are the key properties of (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide?
(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide has a molecular weight of 502.61 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide is sourced from PubChem (CID 93119964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).