(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one

C28H28N2O2 — CID 7324111

IUPAC(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C28H28N2O2/c1-19(2)32-18-10-17-30-27(21-13-6-7-14-22(21)28(30)31)25-23-15-8-9-16-24(23)29-26(25)20-11-4-3-5-12-20/h3-9,11-16,19,27,29H,10,17-18H2,1-2H3/t27-/m1/s1
InChIKeyLYVAQWQTGPAFKI-HHHXNRCGSA-N
MW424.54 g/mol
LogP6.20
Rot. Bonds7

About (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one

(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one (PubChem CID 7324111) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
PubChem CID7324111
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C28H28N2O2/c1-19(2)32-18-10-17-30-27(21-13-6-7-14-22(21)28(30)31)25-23-15-8-9-16-24(23)29-26(25)20-11-4-3-5-12-20/h3-9,11-16,19,27,29H,10,17-18H2,1-2H3/t27-/m1/s1
InChIKeyLYVAQWQTGPAFKI-HHHXNRCGSA-N
XLogP6.20
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 41031684
3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 4573349
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41168856
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655
(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031652
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one (CID 7324111) is (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one is CC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The InChIKey is LYVAQWQTGPAFKI-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-19(2)32-18-10-17-30-27(21-13-6-7-14-22(21)28(30)31)25-23-15-8-9-16-24(23)29-26(25)20-11-4-3-5-12-20/h3-9,11-16,19,27,29H,10,17-18H2,1-2H3/t27-/m1/s1.
What are the key properties of (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one has a molecular weight of 424.54 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 7324111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).