(3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide

C29H41N3O3 — CID 93012616

IUPAC(3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
SMILESCCN(CC)CCC[C@H](C)NC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1cn(C)c2ccccc12
InChIInChI=1S/C29H41N3O3/c1-7-32(8-2)15-11-12-21(3)30-29(33)19-26(22-16-23(34-5)18-24(17-22)35-6)27-20-31(4)28-14-10-9-13-25(27)28/h9-10,13-14,16-18,20-21,26H,7-8,11-12,15,19H2,1-6H3,(H,30,33)/t21-,26-/m0/s1
InChIKeyZRJORRIIXMTOPR-LVXARBLLSA-N
MW479.67 g/mol
LogP5.34
Rot. Bonds13

About (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide

(3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide (PubChem CID 93012616) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
PubChem CID93012616
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name(3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
SMILESCCN(CC)CCC[C@H](C)NC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1cn(C)c2ccccc12
InChIInChI=1S/C29H41N3O3/c1-7-32(8-2)15-11-12-21(3)30-29(33)19-26(22-16-23(34-5)18-24(17-22)35-6)27-20-31(4)28-14-10-9-13-25(27)28/h9-10,13-14,16-18,20-21,26H,7-8,11-12,15,19H2,1-6H3,(H,30,33)/t21-,26-/m0/s1
InChIKeyZRJORRIIXMTOPR-LVXARBLLSA-N
XLogP5.34
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2R)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 93012615
N-butyl-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 3602698
3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 42774682
3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-(4-methylphenyl)propanamide
CID 42774691
(3R)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 98276079
(3S)-3-(1-benzylindol-3-yl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 98276075
(3R)-3-(1-benzylindol-3-yl)-N-[(2R)-5-(diethylamino)pentan-2-yl]-3-(4-methylphenyl)propanamide
CID 93298990
(3S)-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92959586
(3R)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(2,4-dimethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 93125254
(3S)-3-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 93122462
3-amino-N-[5-(diethylamino)pentan-2-yl]-3-phenylpropanamide
CID 119952645
N-butan-2-yl-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 42776899

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide?
The IUPAC name of (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide (CID 93012616) is (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide.
What is the SMILES notation for (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide?
The canonical SMILES for (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide is CCN(CC)CCC[C@H](C)NC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1cn(C)c2ccccc12.
What is the InChIKey of (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide?
The InChIKey is ZRJORRIIXMTOPR-LVXARBLLSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-7-32(8-2)15-11-12-21(3)30-29(33)19-26(22-16-23(34-5)18-24(17-22)35-6)27-20-31(4)28-14-10-9-13-25(27)28/h9-10,13-14,16-18,20-21,26H,7-8,11-12,15,19H2,1-6H3,(H,30,33)/t21-,26-/m0/s1.
What are the key properties of (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide?
(3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide has a molecular weight of 479.67 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-5-(diethylamino)pentan-2-yl]-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)propanamide is sourced from PubChem (CID 93012616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).