(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H27N3O3 — CID 2114078

IUPAC(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)[C@H]2COc3ccccc3O2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H27N3O3/c1-30(2)19-13-11-18(12-14-19)21(22-16-28-23-8-4-3-7-20(22)23)15-29-27(31)26-17-32-24-9-5-6-10-25(24)33-26/h3-14,16,21,26,28H,15,17H2,1-2H3,(H,29,31)/t21-,26-/m1/s1
InChIKeyMOQAAMBTCXZHFP-QFQXNSOFSA-N
MW441.53 g/mol
LogP4.32
Rot. Bonds6

About (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2114078) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2114078
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)[C@H]2COc3ccccc3O2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H27N3O3/c1-30(2)19-13-11-18(12-14-19)21(22-16-28-23-8-4-3-7-20(22)23)15-29-27(31)26-17-32-24-9-5-6-10-25(24)33-26/h3-14,16,21,26,28H,15,17H2,1-2H3,(H,29,31)/t21-,26-/m1/s1
InChIKeyMOQAAMBTCXZHFP-QFQXNSOFSA-N
XLogP4.32
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 52511357
4-acetyl-N-[2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42897587
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 38159215
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92815027
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
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
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 31854198
2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305
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]-1-methylsulfonylpiperidine-3-carboxamide
CID 43053644

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2114078) is (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)c1ccc([C@@H](CNC(=O)[C@H]2COc3ccccc3O2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MOQAAMBTCXZHFP-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-30(2)19-13-11-18(12-14-19)21(22-16-28-23-8-4-3-7-20(22)23)15-29-27(31)26-17-32-24-9-5-6-10-25(24)33-26/h3-14,16,21,26,28H,15,17H2,1-2H3,(H,29,31)/t21-,26-/m1/s1.
What are the key properties of (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2114078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).