CID 67892079

C22H28BN2O3 — CID 67892079

IUPAC—
SMILESC[B]c1c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)OC)CCC3)cc2n1C
InChIInChI=1S/C22H28BN2O3/c1-23-19-18(14-7-4-5-8-14)16-10-9-15(13-17(16)25(19)2)20(26)24-22(11-6-12-22)21(27)28-3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,24,26)
InChIKeyCITXCVYRWXOFSH-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.04
Rot. Bonds5

About CID 67892079

CID 67892079 (PubChem CID 67892079) has the molecular formula C22H28BN2O3 and a molecular weight of 379.29 g/mol.

Molecular Properties

Compound NameCID 67892079
PubChem CID67892079
Molecular FormulaC22H28BN2O3
Molecular Weight379.29 g/mol
Exact Mass379.22
IUPAC Name—
SMILESC[B]c1c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)OC)CCC3)cc2n1C
InChIInChI=1S/C22H28BN2O3/c1-23-19-18(14-7-4-5-8-14)16-10-9-15(13-17(16)25(19)2)20(26)24-22(11-6-12-22)21(27)28-3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,24,26)
InChIKeyCITXCVYRWXOFSH-UHFFFAOYSA-N
XLogP3.04
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66969179
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
(E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71589582
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462829
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 118720677
methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate
CID 71084687
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71453942
(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
CID 71455617
(E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid
CID 118728146
(E)-3-[5-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
CID 118728148
3-cyclopentyl-1-methyl-N-(2-methyl-1-oxopropan-2-yl)-2-pyridin-2-ylindole-6-carboxamide
CID 58745699

Frequently Asked Questions

What is the IUPAC name of CID 67892079?
The IUPAC name of CID 67892079 (CID 67892079) is not available.
What is the SMILES notation for CID 67892079?
The canonical SMILES for CID 67892079 is C[B]c1c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)OC)CCC3)cc2n1C.
What is the InChIKey of CID 67892079?
The InChIKey is CITXCVYRWXOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN2O3/c1-23-19-18(14-7-4-5-8-14)16-10-9-15(13-17(16)25(19)2)20(26)24-22(11-6-12-22)21(27)28-3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,24,26).
What are the key properties of CID 67892079?
CID 67892079 has a molecular weight of 379.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67892079 is sourced from PubChem (CID 67892079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).