1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C28H32N3O4P — CID 142871702

IUPAC1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(P)cc2)CC1
InChIInChI=1S/C28H32N3O4P/c1-35-25-16-24-21(23(17-29-24)26(32)28(34)30-10-2-3-11-30)15-22(25)27(33)31-12-8-19(9-13-31)14-18-4-6-20(36)7-5-18/h4-7,15-17,19,29H,2-3,8-14,36H2,1H3
InChIKeyZMNWEICNATURAO-UHFFFAOYSA-N
MW505.56 g/mol
LogP3.58
Rot. Bonds6

About 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 142871702) has the molecular formula C28H32N3O4P and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID142871702
Molecular FormulaC28H32N3O4P
Molecular Weight505.56 g/mol
Exact Mass505.21
IUPAC Name1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(P)cc2)CC1
InChIInChI=1S/C28H32N3O4P/c1-35-25-16-24-21(23(17-29-24)26(32)28(34)30-10-2-3-11-30)15-22(25)27(33)31-12-8-19(9-13-31)14-18-4-6-20(36)7-5-18/h4-7,15-17,19,29H,2-3,8-14,36H2,1H3
InChIKeyZMNWEICNATURAO-UHFFFAOYSA-N
XLogP3.58
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
CID 20763739
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide
CID 21133920
1-(4-benzylpiperidin-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 56925383
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 20626155
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-1-yl]-(1H-indol-3-yl)methanone
CID 54508259
5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 159646565
1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 138530088
ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 69352161
ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate
CID 69352636
N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide
CID 71457414
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
CID 10309796

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 142871702) is 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(P)cc2)CC1.
What is the InChIKey of 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is ZMNWEICNATURAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N3O4P/c1-35-25-16-24-21(23(17-29-24)26(32)28(34)30-10-2-3-11-30)15-22(25)27(33)31-12-8-19(9-13-31)14-18-4-6-20(36)7-5-18/h4-7,15-17,19,29H,2-3,8-14,36H2,1H3.
What are the key properties of 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 505.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 142871702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).