(2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide

C22H31ClN4O2 — CID 66551445

IUPAC(2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide
SMILESCOCCCn1cc(Cl)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21
InChIInChI=1S/C22H31ClN4O2/c1-15(27(17-5-6-17)22(28)20-13-24-8-9-25-20)16-4-7-18-19(23)14-26(21(18)12-16)10-3-11-29-2/h4,7,12,14-15,17,20,24-25H,3,5-6,8-11,13H2,1-2H3/t15-,20-/m1/s1
InChIKeyUHYIJJQHEZOFOU-FOIQADDNSA-N
MW418.97 g/mol
LogP2.94
Rot. Bonds8

About (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide

(2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide (PubChem CID 66551445) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide
PubChem CID66551445
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name(2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide
SMILESCOCCCn1cc(Cl)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21
InChIInChI=1S/C22H31ClN4O2/c1-15(27(17-5-6-17)22(28)20-13-24-8-9-25-20)16-4-7-18-19(23)14-26(21(18)12-16)10-3-11-29-2/h4,7,12,14-15,17,20,24-25H,3,5-6,8-11,13H2,1-2H3/t15-,20-/m1/s1
InChIKeyUHYIJJQHEZOFOU-FOIQADDNSA-N
XLogP2.94
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide (CID 66551445) is (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide is COCCCn1cc(Cl)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21.
What is the InChIKey of (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide?
The InChIKey is UHYIJJQHEZOFOU-FOIQADDNSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-15(27(17-5-6-17)22(28)20-13-24-8-9-25-20)16-4-7-18-19(23)14-26(21(18)12-16)10-3-11-29-2/h4,7,12,14-15,17,20,24-25H,3,5-6,8-11,13H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide?
(2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide is sourced from PubChem (CID 66551445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).