(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide

C21H28ClN3O3 — CID 93077018

IUPAC(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C21H28ClN3O3/c1-14(20(26)23-8-3-11-28-2)15-6-9-25(10-7-15)21(27)19-13-16-12-17(22)4-5-18(16)24-19/h4-5,12-15,24H,3,6-11H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyBSAMSDLUGCTXDD-AWEZNQCLSA-N
MW405.93 g/mol
LogP3.46
Rot. Bonds7

About (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide

(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 93077018) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide
PubChem CID93077018
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C21H28ClN3O3/c1-14(20(26)23-8-3-11-28-2)15-6-9-25(10-7-15)21(27)19-13-16-12-17(22)4-5-18(16)24-19/h4-5,12-15,24H,3,6-11H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyBSAMSDLUGCTXDD-AWEZNQCLSA-N
XLogP3.46
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide (CID 93077018) is (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)[C@@H](C)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.
What is the InChIKey of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide?
The InChIKey is BSAMSDLUGCTXDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-14(20(26)23-8-3-11-28-2)15-6-9-25(10-7-15)21(27)19-13-16-12-17(22)4-5-18(16)24-19/h4-5,12-15,24H,3,6-11H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide?
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 405.93 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 93077018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).