CID 174116263

C31H31F3N5O5Si — CID 174116263

IUPAC—
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1C(=O)N[Si]1CCCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C31H31F3N5O5Si/c1-17-25(35-19(3)26(17)29(42)38-45-13-7-12-39(16-45)44-30(43)31(32,33)34)15-23-22-14-21(10-11-24(22)37-28(23)41)27(40)36-18(2)20-8-5-4-6-9-20/h4-6,8-11,14-15,18,35H,7,12-13,16H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/b23-15-/t18-/m1/s1
InChIKeyWCRZKZKZIYMDBK-OYADDEIPSA-N
MW638.70 g/mol
LogP4.60
Rot. Bonds7

About CID 174116263

CID 174116263 (PubChem CID 174116263) has the molecular formula C31H31F3N5O5Si and a molecular weight of 638.70 g/mol.

Molecular Properties

Compound NameCID 174116263
PubChem CID174116263
Molecular FormulaC31H31F3N5O5Si
Molecular Weight638.70 g/mol
Exact Mass638.20
IUPAC Name—
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1C(=O)N[Si]1CCCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C31H31F3N5O5Si/c1-17-25(35-19(3)26(17)29(42)38-45-13-7-12-39(16-45)44-30(43)31(32,33)34)15-23-22-14-21(10-11-24(22)37-28(23)41)27(40)36-18(2)20-8-5-4-6-9-20/h4-6,8-11,14-15,18,35H,7,12-13,16H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/b23-15-/t18-/m1/s1
InChIKeyWCRZKZKZIYMDBK-OYADDEIPSA-N
XLogP4.60
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.70
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide
CID 123741173
(3Z)-3-[[3,5-dimethyl-4-(prop-2-enylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162665966
3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 123970892
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123861147
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123843222
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123340977
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162672001
3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
CID 123187717
N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
CID 123959613
CID 169174856
CID 169174856
(3Z)-3-[[4-[(3-ethylbenzene-4-id-1-yl)methylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide;uranium(2+)
CID 169174805
(3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 168832257

Frequently Asked Questions

What is the IUPAC name of CID 174116263?
The IUPAC name of CID 174116263 (CID 174116263) is not available.
What is the SMILES notation for CID 174116263?
The canonical SMILES for CID 174116263 is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1C(=O)N[Si]1CCCN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of CID 174116263?
The InChIKey is WCRZKZKZIYMDBK-OYADDEIPSA-N. The full InChI is InChI=1S/C31H31F3N5O5Si/c1-17-25(35-19(3)26(17)29(42)38-45-13-7-12-39(16-45)44-30(43)31(32,33)34)15-23-22-14-21(10-11-24(22)37-28(23)41)27(40)36-18(2)20-8-5-4-6-9-20/h4-6,8-11,14-15,18,35H,7,12-13,16H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/b23-15-/t18-/m1/s1.
What are the key properties of CID 174116263?
CID 174116263 has a molecular weight of 638.70 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116263 is sourced from PubChem (CID 174116263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).