N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide

C20H19ClN2O4 — CID 126418019

IUPACN-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
SMILESCc1cc(=O)c(OCC(=O)N[C@H]2CCCc3c2[nH]c2c(Cl)cccc32)co1
InChIInChI=1S/C20H19ClN2O4/c1-11-8-16(24)17(9-26-11)27-10-18(25)22-15-7-3-5-13-12-4-2-6-14(21)19(12)23-20(13)15/h2,4,6,8-9,15,23H,3,5,7,10H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyNRZUPFROTDGANY-HNNXBMFYSA-N
MW386.84 g/mol
LogP3.66
Rot. Bonds4

About N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide

N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide (PubChem CID 126418019) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
PubChem CID126418019
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC NameN-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
SMILESCc1cc(=O)c(OCC(=O)N[C@H]2CCCc3c2[nH]c2c(Cl)cccc32)co1
InChIInChI=1S/C20H19ClN2O4/c1-11-8-16(24)17(9-26-11)27-10-18(25)22-15-7-3-5-13-12-4-2-6-14(21)19(12)23-20(13)15/h2,4,6,8-9,15,23H,3,5,7,10H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyNRZUPFROTDGANY-HNNXBMFYSA-N
XLogP3.66
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
CID 97425428
N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethoxybenzamide
CID 97425903
N-(8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3,4-dimethoxybenzamide
CID 71829149
N-(8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 71828982
N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-thiophen-2-ylacetamide
CID 97496306
N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-methoxybenzamide
CID 97426181
N-[(1R)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-phenylpropanamide
CID 97496454
N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide
CID 99755034
N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 97425983
N-[(1R)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-[(4R)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 126418717
(2R)-N-[(1R)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 125124025
N-(8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyrazine-2-carboxamide
CID 75489736

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
The IUPAC name of N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide (CID 126418019) is N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide.
What is the SMILES notation for N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
The canonical SMILES for N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide is Cc1cc(=O)c(OCC(=O)N[C@H]2CCCc3c2[nH]c2c(Cl)cccc32)co1.
What is the InChIKey of N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
The InChIKey is NRZUPFROTDGANY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-11-8-16(24)17(9-26-11)27-10-18(25)22-15-7-3-5-13-12-4-2-6-14(21)19(12)23-20(13)15/h2,4,6,8-9,15,23H,3,5,7,10H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide?
N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide has a molecular weight of 386.84 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide is sourced from PubChem (CID 126418019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).