(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one

C28H27ClN2O2 — CID 41031684

IUPAC(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H27ClN2O2/c1-18(2)33-17-7-16-31-27(21-8-3-4-9-22(21)28(31)32)25-23-10-5-6-11-24(23)30-26(25)19-12-14-20(29)15-13-19/h3-6,8-15,18,27,30H,7,16-17H2,1-2H3/t27-/m1/s1
InChIKeyYQMMZZUAKQYUMQ-HHHXNRCGSA-N
MW458.99 g/mol
LogP6.85
Rot. Bonds7

About (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one

(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one (PubChem CID 41031684) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
PubChem CID41031684
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Name(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
SMILESCC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H27ClN2O2/c1-18(2)33-17-7-16-31-27(21-8-3-4-9-22(21)28(31)32)25-23-10-5-6-11-24(23)30-26(25)19-12-14-20(29)15-13-19/h3-6,8-15,18,27,30H,7,16-17H2,1-2H3/t27-/m1/s1
InChIKeyYQMMZZUAKQYUMQ-HHHXNRCGSA-N
XLogP6.85
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.85
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-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 7324111
3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 4573349
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41168856
(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
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41235791
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655
2-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetate
CID 7357803

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one (CID 41031684) is (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one is CC(C)OCCCN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
The InChIKey is YQMMZZUAKQYUMQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c1-18(2)33-17-7-16-31-27(21-8-3-4-9-22(21)28(31)32)25-23-10-5-6-11-24(23)30-26(25)19-12-14-20(29)15-13-19/h3-6,8-15,18,27,30H,7,16-17H2,1-2H3/t27-/m1/s1.
What are the key properties of (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one?
(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one has a molecular weight of 458.99 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 41031684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).