2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide

C21H25ClN2O — CID 92757868

IUPAC2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@H]1C2)N[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C21H25ClN2O/c22-15-3-5-19-17(10-15)18-11-16(4-6-20(18)24-19)23-21(25)9-14-8-12-1-2-13(14)7-12/h3,5,10,12-14,16,24H,1-2,4,6-9,11H2,(H,23,25)/t12-,13+,14+,16+/m1/s1
InChIKeyNFBQUVPHNQTOGV-HOSILWTGSA-N
MW356.90 g/mol
LogP4.62
Rot. Bonds3

About 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide

2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide (PubChem CID 92757868) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide
PubChem CID92757868
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@H]1C2)N[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C21H25ClN2O/c22-15-3-5-19-17(10-15)18-11-16(4-6-20(18)24-19)23-21(25)9-14-8-12-1-2-13(14)7-12/h3,5,10,12-14,16,24H,1-2,4,6-9,11H2,(H,23,25)/t12-,13+,14+,16+/m1/s1
InChIKeyNFBQUVPHNQTOGV-HOSILWTGSA-N
XLogP4.62
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-methylbutanamide
CID 113096950
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-thiophen-2-ylacetamide
CID 113096971
1-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-propan-2-ylurea
CID 113096999
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)pyridine-3-carboxamide
CID 113096983
N-(7-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-(4-methylphenyl)acetamide
CID 113097267
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-oxocyclohexyl)acetamide
CID 43652801
3-chloro-N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113096785
3-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)butanamide
CID 113096517
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
CID 21174278
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 18557378
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-5-chlorobenzoic acid
CID 43078867
2-(7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)acetic acid
CID 71384182

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide?
The IUPAC name of 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide (CID 92757868) is 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide.
What is the SMILES notation for 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide?
The canonical SMILES for 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide is O=C(C[C@@H]1C[C@@H]2CC[C@H]1C2)N[C@H]1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide?
The InChIKey is NFBQUVPHNQTOGV-HOSILWTGSA-N. The full InChI is InChI=1S/C21H25ClN2O/c22-15-3-5-19-17(10-15)18-11-16(4-6-20(18)24-19)23-21(25)9-14-8-12-1-2-13(14)7-12/h3,5,10,12-14,16,24H,1-2,4,6-9,11H2,(H,23,25)/t12-,13+,14+,16+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide?
2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide has a molecular weight of 356.90 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(3S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]acetamide is sourced from PubChem (CID 92757868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).