(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide

C28H30N4O3 — CID 41042249

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide
SMILESC[C@H](NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C28H30N4O3/c1-18(28(33)31-20-10-13-26-27(14-20)35-17-34-26)29-15-23(19-8-11-21(12-9-19)32(2)3)24-16-30-25-7-5-4-6-22(24)25/h4-14,16,18,23,29-30H,15,17H2,1-3H3,(H,31,33)/t18-,23+/m0/s1
InChIKeyAFFQVJARVUBEQL-FDDCHVKYSA-N
MW470.57 g/mol
LogP4.71
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide (PubChem CID 41042249) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide
PubChem CID41042249
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide
SMILESC[C@H](NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C28H30N4O3/c1-18(28(33)31-20-10-13-26-27(14-20)35-17-34-26)29-15-23(19-8-11-21(12-9-19)32(2)3)24-16-30-25-7-5-4-6-22(24)25/h4-14,16,18,23,29-30H,15,17H2,1-3H3,(H,31,33)/t18-,23+/m0/s1
InChIKeyAFFQVJARVUBEQL-FDDCHVKYSA-N
XLogP4.71
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
2-(4-acetamidophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41084156
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethoxy)propanamide
CID 86949984
(2S)-N-carbamoyl-2-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]propanamide
CID 8645365
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645036
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
N-[4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 42994767
4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline
CID 134960682
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 9464980
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 26918563
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide (CID 41042249) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide is C[C@H](NC[C@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide?
The InChIKey is AFFQVJARVUBEQL-FDDCHVKYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-18(28(33)31-20-10-13-26-27(14-20)35-17-34-26)29-15-23(19-8-11-21(12-9-19)32(2)3)24-16-30-25-7-5-4-6-22(24)25/h4-14,16,18,23,29-30H,15,17H2,1-3H3,(H,31,33)/t18-,23+/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide has a molecular weight of 470.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]amino]propanamide is sourced from PubChem (CID 41042249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).