ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

C44H49N5O3S — CID 144931868

IUPACethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
SMILESC=C.CC(C)(C)O.CSN1Cc2ccccc2-c2c(CNc3ccnc(-c4ccc5c(cnn5C)c4)c3)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C38H35N5O2S.C4H10O.C2H4/c1-23-9-11-25(12-10-23)36-31(19-35(44)45)24(2)38-37(30-8-6-5-7-27(30)22-43(38)46-4)32(36)21-40-29-15-16-39-33(18-29)26-13-14-34-28(17-26)20-41-42(34)3;1-4(2,3)5;1-2/h5-18,20H,19,21-22H2,1-4H3,(H,39,40)(H,44,45);5H,1-3H3;1-2H2
InChIKeyGWUYXEXGBKIBCA-UHFFFAOYSA-N
MW727.97 g/mol
LogP10.00
Rot. Bonds8

About ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144931868) has the molecular formula C44H49N5O3S and a molecular weight of 727.97 g/mol. Its IUPAC name is ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Nameethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144931868
Molecular FormulaC44H49N5O3S
Molecular Weight727.97 g/mol
Exact Mass727.36
IUPAC Nameethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
SMILESC=C.CC(C)(C)O.CSN1Cc2ccccc2-c2c(CNc3ccnc(-c4ccc5c(cnn5C)c4)c3)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C38H35N5O2S.C4H10O.C2H4/c1-23-9-11-25(12-10-23)36-31(19-35(44)45)24(2)38-37(30-8-6-5-7-27(30)22-43(38)46-4)32(36)21-40-29-15-16-39-33(18-29)26-13-14-34-28(17-26)20-41-42(34)3;1-4(2,3)5;1-2/h5-18,20H,19,21-22H2,1-4H3,(H,39,40)(H,44,45);5H,1-3H3;1-2H2
InChIKeyGWUYXEXGBKIBCA-UHFFFAOYSA-N
XLogP10.00
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.97
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144931868) is ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is C=C.CC(C)(C)O.CSN1Cc2ccccc2-c2c(CNc3ccnc(-c4ccc5c(cnn5C)c4)c3)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is GWUYXEXGBKIBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O2S.C4H10O.C2H4/c1-23-9-11-25(12-10-23)36-31(19-35(44)45)24(2)38-37(30-8-6-5-7-27(30)22-43(38)46-4)32(36)21-40-29-15-16-39-33(18-29)26-13-14-34-28(17-26)20-41-42(34)3;1-4(2,3)5;1-2/h5-18,20H,19,21-22H2,1-4H3,(H,39,40)(H,44,45);5H,1-3H3;1-2H2.
What are the key properties of ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 727.97 g/mol, XLogP of 10.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144931868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).