(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C23H26N4O4 — CID 41379567

IUPAC(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H26N4O4/c1-15(23(28)25-21-13-17(27(29)30)7-8-22(21)31-2)26-11-9-16(10-12-26)19-14-24-20-6-4-3-5-18(19)20/h3-8,13-16,24H,9-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyKINDXBAWWFNJKS-HNNXBMFYSA-N
MW422.49 g/mol
LogP4.29
Rot. Bonds6

About (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 41379567) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID41379567
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H26N4O4/c1-15(23(28)25-21-13-17(27(29)30)7-8-22(21)31-2)26-11-9-16(10-12-26)19-14-24-20-6-4-3-5-18(19)20/h3-8,13-16,24H,9-12H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyKINDXBAWWFNJKS-HNNXBMFYSA-N
XLogP4.29
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 41414932
N-(2-chloro-4-nitrophenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide
CID 42931721
(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide
CID 41414942
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 41414916
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
(2R)-N-(2-bromo-4-methylphenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide
CID 41414954
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
(2R)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 25492854
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55494767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 41379567) is (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is KINDXBAWWFNJKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15(23(28)25-21-13-17(27(29)30)7-8-22(21)31-2)26-11-9-16(10-12-26)19-14-24-20-6-4-3-5-18(19)20/h3-8,13-16,24H,9-12H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 422.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 41379567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).