3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one

C24H25ClN4O — CID 7392101

IUPAC3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
SMILESC[C@@H](/C=N\n1cnc2c([nH]c3ccc(Cl)cc32)c1=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25ClN4O/c1-15(11-16-5-7-17(8-6-16)24(2,3)4)13-27-29-14-26-21-19-12-18(25)9-10-20(19)28-22(21)23(29)30/h5-10,12-15,28H,11H2,1-4H3/b27-13-/t15-/m1/s1
InChIKeyPWAWKCFXJDJRMH-MCHZODJNSA-N
MW420.94 g/mol
LogP5.54
Rot. Bonds4

About 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one

3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7392101) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7392101
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
SMILESC[C@@H](/C=N\n1cnc2c([nH]c3ccc(Cl)cc32)c1=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25ClN4O/c1-15(11-16-5-7-17(8-6-16)24(2,3)4)13-27-29-14-26-21-19-12-18(25)9-10-20(19)28-22(21)23(29)30/h5-10,12-15,28H,11H2,1-4H3/b27-13-/t15-/m1/s1
InChIKeyPWAWKCFXJDJRMH-MCHZODJNSA-N
XLogP5.54
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one (CID 7392101) is 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one is C[C@@H](/C=N\n1cnc2c([nH]c3ccc(Cl)cc32)c1=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PWAWKCFXJDJRMH-MCHZODJNSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-15(11-16-5-7-17(8-6-16)24(2,3)4)13-27-29-14-26-21-19-12-18(25)9-10-20(19)28-22(21)23(29)30/h5-10,12-15,28H,11H2,1-4H3/b27-13-/t15-/m1/s1.
What are the key properties of 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one?
3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 420.94 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[(2R)-3-(4-tert-butylphenyl)-2-methylpropylidene]amino]-8-chloro-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7392101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).