(4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide

C27H30N5OP — CID 40592030

IUPAC(4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide
SMILESCc1nn(-c2ccccc2)c2c1[P@](=O)(N1CCCC1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2
InChIInChI=1S/C27H30N5OP/c1-19-24-26(32(29-19)20-12-6-5-7-13-20)28-18-23(34(24,33)31-16-10-11-17-31)25-27(2,3)21-14-8-9-15-22(21)30(25)4/h5-9,12-15,18H,10-11,16-17H2,1-4H3/b25-23+/t34-/m0/s1
InChIKeyRKKKKRCVJRKPSQ-PVDOAJQZSA-N
MW471.55 g/mol
LogP5.54
Rot. Bonds2

About (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide

(4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide (PubChem CID 40592030) has the molecular formula C27H30N5OP and a molecular weight of 471.55 g/mol. Its IUPAC name is (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide.

Molecular Properties

Compound Name(4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide
PubChem CID40592030
Molecular FormulaC27H30N5OP
Molecular Weight471.55 g/mol
Exact Mass471.22
IUPAC Name(4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide
SMILESCc1nn(-c2ccccc2)c2c1[P@](=O)(N1CCCC1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2
InChIInChI=1S/C27H30N5OP/c1-19-24-26(32(29-19)20-12-6-5-7-13-20)28-18-23(34(24,33)31-16-10-11-17-31)25-27(2,3)21-14-8-9-15-22(21)30(25)4/h5-9,12-15,18H,10-11,16-17H2,1-4H3/b25-23+/t34-/m0/s1
InChIKeyRKKKKRCVJRKPSQ-PVDOAJQZSA-N
XLogP5.54
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine
CID 2317595
N-(3-bromophenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
CID 5045486
(5Z)-N-(2,5-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
CID 2324029
(5E)-N-(2,3-dimethylphenyl)-3-methyl-1-phenyl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-4-amine
CID 2317440
(4Z)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphole 3-oxide
CID 2317389
(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
CID 11864773
(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
CID 11913566
4-[(3S,4E)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
CID 11865122
(4Z)-2-methyl-3-oxo-N-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 2317458
N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 3526838
4-[2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-yl]morpholine
CID 3298463
3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
CID 2310716

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide?
The IUPAC name of (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide (CID 40592030) is (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide.
What is the SMILES notation for (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide?
The canonical SMILES for (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide is Cc1nn(-c2ccccc2)c2c1[P@](=O)(N1CCCC1)/C(=C1/N(C)c3ccccc3C1(C)C)C=N2.
What is the InChIKey of (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide?
The InChIKey is RKKKKRCVJRKPSQ-PVDOAJQZSA-N. The full InChI is InChI=1S/C27H30N5OP/c1-19-24-26(32(29-19)20-12-6-5-7-13-20)28-18-23(34(24,33)31-16-10-11-17-31)25-27(2,3)21-14-8-9-15-22(21)30(25)4/h5-9,12-15,18H,10-11,16-17H2,1-4H3/b25-23+/t34-/m0/s1.
What are the key properties of (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide?
(4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide has a molecular weight of 471.55 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide is sourced from PubChem (CID 40592030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).