N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide

C26H28FN3O3 — CID 172672740

IUPACN-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](NC(=O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C26H28FN3O3/c1-15-20(21-11-19(27)7-8-22(21)28-15)12-25(32)30-13-17-9-23(24(31)10-18(17)14-30)29-26(33)16-5-3-2-4-6-16/h2-8,11,17-18,23-24,28,31H,9-10,12-14H2,1H3,(H,29,33)/t17-,18+,23-,24-/m0/s1
InChIKeyLKAOIGOHXDQKSK-VBVDBJQASA-N
MW449.53 g/mol
LogP3.19
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide

N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide (PubChem CID 172672740) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide
PubChem CID172672740
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC NameN-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](NC(=O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C26H28FN3O3/c1-15-20(21-11-19(27)7-8-22(21)28-15)12-25(32)30-13-17-9-23(24(31)10-18(17)14-30)29-26(33)16-5-3-2-4-6-16/h2-8,11,17-18,23-24,28,31H,9-10,12-14H2,1H3,(H,29,33)/t17-,18+,23-,24-/m0/s1
InChIKeyLKAOIGOHXDQKSK-VBVDBJQASA-N
XLogP3.19
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
CID 86905280
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(3-hydroxycyclohexyl)methyl]acetamide
CID 111460381
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 172667220
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 86934094
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 74251445
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787777
(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70720286

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide (CID 172672740) is N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](NC(=O)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide?
The InChIKey is LKAOIGOHXDQKSK-VBVDBJQASA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-15-20(21-11-19(27)7-8-22(21)28-15)12-25(32)30-13-17-9-23(24(31)10-18(17)14-30)29-26(33)16-5-3-2-4-6-16/h2-8,11,17-18,23-24,28,31H,9-10,12-14H2,1H3,(H,29,33)/t17-,18+,23-,24-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide?
N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide is sourced from PubChem (CID 172672740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).