CID 170610042

C27H42ClN6O3Si — CID 170610042

IUPAC—
SMILESCOc1cc(Cl)cc2c1c(-c1c[nH][n+](C3CCCCO3)c1)cn2/C(N)=C/N(N)CCO[Si-](C)(C)C(C)(C)C
InChIInChI=1S/C27H41ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32(30)18-24(29)33-17-21(26-22(33)13-20(28)14-23(26)35-4)19-15-31-34(16-19)25-9-7-8-11-36-25/h13-18,25H,7-12,29-30H2,1-6H3/q-1/p+1/b24-18+
InChIKeyVYVNRXDKHGTVFM-HKOYGPOVSA-O
MW562.21 g/mol
LogP5.20
Rot. Bonds9

About CID 170610042

CID 170610042 (PubChem CID 170610042) has the molecular formula C27H42ClN6O3Si and a molecular weight of 562.21 g/mol.

Molecular Properties

Compound NameCID 170610042
PubChem CID170610042
Molecular FormulaC27H42ClN6O3Si
Molecular Weight562.21 g/mol
Exact Mass561.28
IUPAC Name—
SMILESCOc1cc(Cl)cc2c1c(-c1c[nH][n+](C3CCCCO3)c1)cn2/C(N)=C/N(N)CCO[Si-](C)(C)C(C)(C)C
InChIInChI=1S/C27H41ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32(30)18-24(29)33-17-21(26-22(33)13-20(28)14-23(26)35-4)19-15-31-34(16-19)25-9-7-8-11-36-25/h13-18,25H,7-12,29-30H2,1-6H3/q-1/p+1/b24-18+
InChIKeyVYVNRXDKHGTVFM-HKOYGPOVSA-O
XLogP5.20
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.21
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

US20230391786, Example 70
CID 170426739
US20230391786, Example 90
CID 170427125
2-[[6-chloro-7-fluoro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
CID 170427113
CID 170427791
CID 170427791
Tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
CID 170550447
Tert-butyl-[2-[4-(6-chloro-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
CID 170550482
2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-2-ium-4-yl)indol-4-yl]oxyacetonitrile
CID 170609913
2-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
CID 170609914
2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
CID 170610154
2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
CID 170610162
6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole
CID 175969469
6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole
CID 175969494

Frequently Asked Questions

What is the IUPAC name of CID 170610042?
The IUPAC name of CID 170610042 (CID 170610042) is not available.
What is the SMILES notation for CID 170610042?
The canonical SMILES for CID 170610042 is COc1cc(Cl)cc2c1c(-c1c[nH][n+](C3CCCCO3)c1)cn2/C(N)=C/N(N)CCO[Si-](C)(C)C(C)(C)C.
What is the InChIKey of CID 170610042?
The InChIKey is VYVNRXDKHGTVFM-HKOYGPOVSA-O. The full InChI is InChI=1S/C27H41ClN6O3Si/c1-27(2,3)38(5,6)37-12-10-32(30)18-24(29)33-17-21(26-22(33)13-20(28)14-23(26)35-4)19-15-31-34(16-19)25-9-7-8-11-36-25/h13-18,25H,7-12,29-30H2,1-6H3/q-1/p+1/b24-18+.
What are the key properties of CID 170610042?
CID 170610042 has a molecular weight of 562.21 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170610042 is sourced from PubChem (CID 170610042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).