5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene

C33H52ClNO2 — CID 168997231

IUPAC5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene
SMILESCC.CC.CCCCCC1(CCC)C(=O)Nc2ccc(Cl)cc21.CCCOc1ccc(C2(C)CC2)cc1
InChIInChI=1S/C16H22ClNO.C13H18O.2C2H6/c1-3-5-6-10-16(9-4-2)13-11-12(17)7-8-14(13)18-15(16)19;1-3-10-14-12-6-4-11(5-7-12)13(2)8-9-13;2*1-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19);4-7H,3,8-10H2,1-2H3;2*1-2H3
InChIKeyBRGVPCKIXDAWQH-UHFFFAOYSA-N
MW530.24 g/mol
LogP10.49
Rot. Bonds10

About 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene

5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene (PubChem CID 168997231) has the molecular formula C33H52ClNO2 and a molecular weight of 530.24 g/mol. Its IUPAC name is 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene.

Molecular Properties

Compound Name5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene
PubChem CID168997231
Molecular FormulaC33H52ClNO2
Molecular Weight530.24 g/mol
Exact Mass529.37
IUPAC Name5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene
SMILESCC.CC.CCCCCC1(CCC)C(=O)Nc2ccc(Cl)cc21.CCCOc1ccc(C2(C)CC2)cc1
InChIInChI=1S/C16H22ClNO.C13H18O.2C2H6/c1-3-5-6-10-16(9-4-2)13-11-12(17)7-8-14(13)18-15(16)19;1-3-10-14-12-6-4-11(5-7-12)13(2)8-9-13;2*1-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19);4-7H,3,8-10H2,1-2H3;2*1-2H3
InChIKeyBRGVPCKIXDAWQH-UHFFFAOYSA-N
XLogP10.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.24
LogP ≤ 510.49
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene?
The IUPAC name of 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene (CID 168997231) is 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene.
What is the SMILES notation for 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene?
The canonical SMILES for 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene is CC.CC.CCCCCC1(CCC)C(=O)Nc2ccc(Cl)cc21.CCCOc1ccc(C2(C)CC2)cc1.
What is the InChIKey of 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene?
The InChIKey is BRGVPCKIXDAWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO.C13H18O.2C2H6/c1-3-5-6-10-16(9-4-2)13-11-12(17)7-8-14(13)18-15(16)19;1-3-10-14-12-6-4-11(5-7-12)13(2)8-9-13;2*1-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19);4-7H,3,8-10H2,1-2H3;2*1-2H3.
What are the key properties of 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene?
5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene has a molecular weight of 530.24 g/mol, XLogP of 10.49, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene is sourced from PubChem (CID 168997231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).