5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

C26H27ClN2 — CID 142819412

IUPAC5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESCc1ccc(-n2ncc3c2C=C2CCC(CCc4ccccc4Cl)C2(C)C3)cc1
InChIInChI=1S/C26H27ClN2/c1-18-7-13-23(14-8-18)29-25-15-22-12-11-21(26(22,2)16-20(25)17-28-29)10-9-19-5-3-4-6-24(19)27/h3-8,13-15,17,21H,9-12,16H2,1-2H3
InChIKeyGROUVZUNRSQMEQ-UHFFFAOYSA-N
MW402.97 g/mol
LogP6.82
Rot. Bonds4

About 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (PubChem CID 142819412) has the molecular formula C26H27ClN2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
PubChem CID142819412
Molecular FormulaC26H27ClN2
Molecular Weight402.97 g/mol
Exact Mass402.19
IUPAC Name5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESCc1ccc(-n2ncc3c2C=C2CCC(CCc4ccccc4Cl)C2(C)C3)cc1
InChIInChI=1S/C26H27ClN2/c1-18-7-13-23(14-8-18)29-25-15-22-12-11-21(26(22,2)16-20(25)17-28-29)10-9-19-5-3-4-6-24(19)27/h3-8,13-15,17,21H,9-12,16H2,1-2H3
InChIKeyGROUVZUNRSQMEQ-UHFFFAOYSA-N
XLogP6.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819418
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 58242824
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
CID 142819548
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-pyridin-4-ylmethanol
CID 142819447
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(4-chlorophenyl)ethyl]acetamide
CID 70825266

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The IUPAC name of 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (CID 142819412) is 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.
What is the SMILES notation for 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The canonical SMILES for 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is Cc1ccc(-n2ncc3c2C=C2CCC(CCc4ccccc4Cl)C2(C)C3)cc1.
What is the InChIKey of 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The InChIKey is GROUVZUNRSQMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2/c1-18-7-13-23(14-8-18)29-25-15-22-12-11-21(26(22,2)16-20(25)17-28-29)10-9-19-5-3-4-6-24(19)27/h3-8,13-15,17,21H,9-12,16H2,1-2H3.
What are the key properties of 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole has a molecular weight of 402.97 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is sourced from PubChem (CID 142819412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).