disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide

C32H36N3Na2O5P — CID 167431634

IUPACdisodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(C(NC(=O)C2(c3ccc4[nH]cc(CCP(=O)([O-])[O-])c4c3)CC2)c2ccc(C)o2)c(N2CCCCC2)c1.[Na+].[Na+]
InChIInChI=1S/C32H38N3O5P.2Na/c1-21-6-9-25(28(18-21)35-15-4-3-5-16-35)30(29-11-7-22(2)40-29)34-31(36)32(13-14-32)24-8-10-27-26(19-24)23(20-33-27)12-17-41(37,38)39;;/h6-11,18-20,30,33H,3-5,12-17H2,1-2H3,(H,34,36)(H2,37,38,39);;/q;2*+1/p-2
InChIKeyTZIBXYRUUPAPEC-UHFFFAOYSA-L
MW619.61 g/mol
LogP-1.23
Rot. Bonds9

About disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide

disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167431634) has the molecular formula C32H36N3Na2O5P and a molecular weight of 619.61 g/mol. Its IUPAC name is disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namedisodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
PubChem CID167431634
Molecular FormulaC32H36N3Na2O5P
Molecular Weight619.61 g/mol
Exact Mass619.22
IUPAC Namedisodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(C(NC(=O)C2(c3ccc4[nH]cc(CCP(=O)([O-])[O-])c4c3)CC2)c2ccc(C)o2)c(N2CCCCC2)c1.[Na+].[Na+]
InChIInChI=1S/C32H38N3O5P.2Na/c1-21-6-9-25(28(18-21)35-15-4-3-5-16-35)30(29-11-7-22(2)40-29)34-31(36)32(13-14-32)24-8-10-27-26(19-24)23(20-33-27)12-17-41(37,38)39;;/h6-11,18-20,30,33H,3-5,12-17H2,1-2H3,(H,34,36)(H2,37,38,39);;/q;2*+1/p-2
InChIKeyTZIBXYRUUPAPEC-UHFFFAOYSA-L
XLogP-1.23
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.61
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide (CID 167431634) is disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide is Cc1ccc(C(NC(=O)C2(c3ccc4[nH]cc(CCP(=O)([O-])[O-])c4c3)CC2)c2ccc(C)o2)c(N2CCCCC2)c1.[Na+].[Na+].
What is the InChIKey of disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is TZIBXYRUUPAPEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H38N3O5P.2Na/c1-21-6-9-25(28(18-21)35-15-4-3-5-16-35)30(29-11-7-22(2)40-29)34-31(36)32(13-14-32)24-8-10-27-26(19-24)23(20-33-27)12-17-41(37,38)39;;/h6-11,18-20,30,33H,3-5,12-17H2,1-2H3,(H,34,36)(H2,37,38,39);;/q;2*+1/p-2.
What are the key properties of disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 619.61 g/mol, XLogP of -1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167431634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).