(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide

C25H27N3O4 — CID 92879859

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H27N3O4/c1-16(24(29)26-14-17-6-7-22-23(12-17)32-15-31-22)18-8-10-28(11-9-18)25(30)21-13-19-4-2-3-5-20(19)27-21/h2-7,12-13,16,18,27H,8-11,14-15H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyWPXHBDRTVSEXDA-MRXNPFEDSA-N
MW433.51 g/mol
LogP3.70
Rot. Bonds5

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide (PubChem CID 92879859) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
PubChem CID92879859
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H27N3O4/c1-16(24(29)26-14-17-6-7-22-23(12-17)32-15-31-22)18-8-10-28(11-9-18)25(30)21-13-19-4-2-3-5-20(19)27-21/h2-7,12-13,16,18,27H,8-11,14-15H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyWPXHBDRTVSEXDA-MRXNPFEDSA-N
XLogP3.70
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3-bromophenyl)methyl]-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 93076972
N-[(4-ethoxyphenyl)methyl]-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 50816968
2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 50816866
N-butyl-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 50816867
(2R)-N-(3-ethoxypropyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 93076941
N-benzyl-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 46376376
(2R)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 92503660
(2S)-N-cyclohexyl-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 92503661
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 50816860
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 92895156
(2R)-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 92895153

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide (CID 92879859) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide is C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide?
The InChIKey is WPXHBDRTVSEXDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(24(29)26-14-17-6-7-22-23(12-17)32-15-31-22)18-8-10-28(11-9-18)25(30)21-13-19-4-2-3-5-20(19)27-21/h2-7,12-13,16,18,27H,8-11,14-15H2,1H3,(H,26,29)/t16-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide has a molecular weight of 433.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 92879859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).