CID 169174856

C33H35BN5O3 — CID 169174856

IUPAC—
SMILESC[B]C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccccc4)cc32)c(C)c1C(=O)NCc1cccnc1
InChIInChI=1S/C31H29N5O3.C2H6B/c1-18-27(34-20(3)28(18)31(39)33-17-21-8-7-13-32-16-21)15-25-24-14-23(11-12-26(24)36-30(25)38)29(37)35-19(2)22-9-5-4-6-10-22;1-3-2/h4-16,19,34H,17H2,1-3H3,(H,33,39)(H,35,37)(H,36,38);1-2H3/b25-15-;
InChIKeyGUIVJCABCPECMU-WMJMVBMNSA-N
MW560.49 g/mol
LogP5.73
Rot. Bonds7

About CID 169174856

CID 169174856 (PubChem CID 169174856) has the molecular formula C33H35BN5O3 and a molecular weight of 560.49 g/mol.

Molecular Properties

Compound NameCID 169174856
PubChem CID169174856
Molecular FormulaC33H35BN5O3
Molecular Weight560.49 g/mol
Exact Mass560.28
IUPAC Name—
SMILESC[B]C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccccc4)cc32)c(C)c1C(=O)NCc1cccnc1
InChIInChI=1S/C31H29N5O3.C2H6B/c1-18-27(34-20(3)28(18)31(39)33-17-21-8-7-13-32-16-21)15-25-24-14-23(11-12-26(24)36-30(25)38)29(37)35-19(2)22-9-5-4-6-10-22;1-3-2/h4-16,19,34H,17H2,1-3H3,(H,33,39)(H,35,37)(H,36,38);1-2H3/b25-15-;
InChIKeyGUIVJCABCPECMU-WMJMVBMNSA-N
XLogP5.73
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 169174856 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162672001
(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
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
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
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
CID 174116263
CID 174116263
(3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 178087402
3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
CID 91445615
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

Frequently Asked Questions

What is the IUPAC name of CID 169174856?
The IUPAC name of CID 169174856 (CID 169174856) is not available.
What is the SMILES notation for CID 169174856?
The canonical SMILES for CID 169174856 is C[B]C.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccccc4)cc32)c(C)c1C(=O)NCc1cccnc1.
What is the InChIKey of CID 169174856?
The InChIKey is GUIVJCABCPECMU-WMJMVBMNSA-N. The full InChI is InChI=1S/C31H29N5O3.C2H6B/c1-18-27(34-20(3)28(18)31(39)33-17-21-8-7-13-32-16-21)15-25-24-14-23(11-12-26(24)36-30(25)38)29(37)35-19(2)22-9-5-4-6-10-22;1-3-2/h4-16,19,34H,17H2,1-3H3,(H,33,39)(H,35,37)(H,36,38);1-2H3/b25-15-;.
What are the key properties of CID 169174856?
CID 169174856 has a molecular weight of 560.49 g/mol, XLogP of 5.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169174856 is sourced from PubChem (CID 169174856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).