(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide

C29H30N2O5 — CID 93122532

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
SMILESCOc1ccc(CCNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C29H30N2O5/c1-31-17-23(21-6-4-5-7-24(21)31)22(20-9-11-26-28(15-20)36-18-35-26)16-29(32)30-13-12-19-8-10-25(33-2)27(14-19)34-3/h4-11,14-15,17,22H,12-13,16,18H2,1-3H3,(H,30,32)/t22-/m0/s1
InChIKeyNPNZTLOCIJOJRI-QFIPXVFZSA-N
MW486.57 g/mol
LogP4.81
Rot. Bonds9

About (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide

(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide (PubChem CID 93122532) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
PubChem CID93122532
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
SMILESCOc1ccc(CCNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C29H30N2O5/c1-31-17-23(21-6-4-5-7-24(21)31)22(20-9-11-26-28(15-20)36-18-35-26)16-29(32)30-13-12-19-8-10-25(33-2)27(14-19)34-3/h4-11,14-15,17,22H,12-13,16,18H2,1-3H3,(H,30,32)/t22-/m0/s1
InChIKeyNPNZTLOCIJOJRI-QFIPXVFZSA-N
XLogP4.81
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 93122604
N-(2-methoxyethyl)-3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 83284865
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122572
3-(1-methylindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 42774761
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 93122462
(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891079
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 42774825
3-(4-methoxyphenyl)-3-(1-methylindol-3-yl)-N-propylpropanamide
CID 42802923
(3R)-3-(1-methylindol-3-yl)-N-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122545
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide (CID 93122532) is (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide is COc1ccc(CCNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2cn(C)c3ccccc23)cc1OC.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide?
The InChIKey is NPNZTLOCIJOJRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-31-17-23(21-6-4-5-7-24(21)31)22(20-9-11-26-28(15-20)36-18-35-26)16-29(32)30-13-12-19-8-10-25(33-2)27(14-19)34-3/h4-11,14-15,17,22H,12-13,16,18H2,1-3H3,(H,30,32)/t22-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide?
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide has a molecular weight of 486.57 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide is sourced from PubChem (CID 93122532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).