(3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one

C19H19N5O — CID 162676938

IUPAC(3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one
SMILESCn1cnc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIInChI=1S/C19H19N5O/c1-19(8-11-3-4-11)13-7-12(5-6-14(13)23-18(19)25)15-16-17(21-9-20-15)24(2)10-22-16/h5-7,9-11H,3-4,8H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyOEXQLSPJGFRUCV-IBGZPJMESA-N
MW333.40 g/mol
LogP3.04
Rot. Bonds3

About (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one

(3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one (PubChem CID 162676938) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one
PubChem CID162676938
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name(3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one
SMILESCn1cnc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIInChI=1S/C19H19N5O/c1-19(8-11-3-4-11)13-7-12(5-6-14(13)23-18(19)25)15-16-17(21-9-20-15)24(2)10-22-16/h5-7,9-11H,3-4,8H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyOEXQLSPJGFRUCV-IBGZPJMESA-N
XLogP3.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
The IUPAC name of (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one (CID 162676938) is (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one is Cn1cnc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
The InChIKey is OEXQLSPJGFRUCV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19N5O/c1-19(8-11-3-4-11)13-7-12(5-6-14(13)23-18(19)25)15-16-17(21-9-20-15)24(2)10-22-16/h5-7,9-11H,3-4,8H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one?
(3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one has a molecular weight of 333.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethyl)-3-methyl-5-(9-methylpurin-6-yl)-1H-indol-2-one is sourced from PubChem (CID 162676938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).