(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H20N2O2 — CID 6545921

IUPAC(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O2/c22-18-15-8-1-2-9-16(15)19(23)21(18)11-5-6-13-12-20-17-10-4-3-7-14(13)17/h1-4,7,10,12,15-16,20H,5-6,8-9,11H2/t15-,16-/m0/s1
InChIKeyGPWZNAGGPATAOO-HOTGVXAUSA-N
MW308.38 g/mol
LogP3.05
Rot. Bonds4

About (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6545921) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6545921
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O2/c22-18-15-8-1-2-9-16(15)19(23)21(18)11-5-6-13-12-20-17-10-4-3-7-14(13)17/h1-4,7,10,12,15-16,20H,5-6,8-9,11H2/t15-,16-/m0/s1
InChIKeyGPWZNAGGPATAOO-HOTGVXAUSA-N
XLogP3.05
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
(3aS,7aR)-2-[5-amino-6-(1H-indol-3-ylsulfanyl)hexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 67866479
2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3160835
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916068
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 7120553
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51983943
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
2-[2-(1H-indol-3-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 3775891
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6545921) is (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCc1c[nH]c2ccccc12.
What is the InChIKey of (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GPWZNAGGPATAOO-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-18-15-8-1-2-9-16(15)19(23)21(18)11-5-6-13-12-20-17-10-4-3-7-14(13)17/h1-4,7,10,12,15-16,20H,5-6,8-9,11H2/t15-,16-/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 308.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6545921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).