(3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H23N3O3 — CID 95095657

IUPAC(3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCn1cc(CCNC(=O)[C@H]2COc3ccccc3O2)c2cccnc21
InChIInChI=1S/C21H23N3O3/c1-2-12-24-13-15(16-6-5-10-22-20(16)24)9-11-23-21(25)19-14-26-17-7-3-4-8-18(17)27-19/h3-8,10,13,19H,2,9,11-12,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyFWOKCZYYBBXEMQ-LJQANCHMSA-N
MW365.43 g/mol
LogP2.94
Rot. Bonds6

About (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 95095657) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID95095657
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCn1cc(CCNC(=O)[C@H]2COc3ccccc3O2)c2cccnc21
InChIInChI=1S/C21H23N3O3/c1-2-12-24-13-15(16-6-5-10-22-20(16)24)9-11-23-21(25)19-14-26-17-7-3-4-8-18(17)27-19/h3-8,10,13,19H,2,9,11-12,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyFWOKCZYYBBXEMQ-LJQANCHMSA-N
XLogP2.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrazole-3-carboxamide
CID 53145144
N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridine-3-carboxamide
CID 53145099
(3S)-N-(2-pyrazin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29180371
2-(3-fluorophenyl)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]acetamide
CID 53145109
(3R)-N-(6-oxo-1-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94184028
N-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115319686
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 45248847
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
1-(3-chloro-4-methylphenyl)-3-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]urea
CID 53144667
N-(8-methylquinolin-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51065829
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 110700805
(3S)-N-[2-(2-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94633935

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 95095657) is (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCn1cc(CCNC(=O)[C@H]2COc3ccccc3O2)c2cccnc21.
What is the InChIKey of (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FWOKCZYYBBXEMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-12-24-13-15(16-6-5-10-22-20(16)24)9-11-23-21(25)19-14-26-17-7-3-4-8-18(17)27-19/h3-8,10,13,19H,2,9,11-12,14H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 95095657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).